N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate

C47H61BrN4O4 — CID 167590901

IUPACN-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate
SMILESCC(C)(C)NCc1ccc(Br)cc1.CC(C)(C)OC(=O)NC1Cc2ccccc2CC1=O.CC1Cc2ccccc2N(c2ccc(CNC(C)(C)C)cc2)C1=O
InChIInChI=1S/C21H26N2O.C15H19NO3.C11H16BrN/c1-15-13-17-7-5-6-8-19(17)23(20(15)24)18-11-9-16(10-12-18)14-22-21(2,3)4;1-15(2,3)19-14(18)16-12-8-10-6-4-5-7-11(10)9-13(12)17;1-11(2,3)13-8-9-4-6-10(12)7-5-9/h5-12,15,22H,13-14H2,1-4H3;4-7,12H,8-9H2,1-3H3,(H,16,18);4-7,13H,8H2,1-3H3
InChIKeyIKRFWIPUFYCUBT-UHFFFAOYSA-N
MW825.93 g/mol
LogP10.02
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate

N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate (PubChem CID 167590901) has the molecular formula C47H61BrN4O4 and a molecular weight of 825.93 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate
PubChem CID167590901
Molecular FormulaC47H61BrN4O4
Molecular Weight825.93 g/mol
Exact Mass824.39
IUPAC NameN-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate
SMILESCC(C)(C)NCc1ccc(Br)cc1.CC(C)(C)OC(=O)NC1Cc2ccccc2CC1=O.CC1Cc2ccccc2N(c2ccc(CNC(C)(C)C)cc2)C1=O
InChIInChI=1S/C21H26N2O.C15H19NO3.C11H16BrN/c1-15-13-17-7-5-6-8-19(17)23(20(15)24)18-11-9-16(10-12-18)14-22-21(2,3)4;1-15(2,3)19-14(18)16-12-8-10-6-4-5-7-11(10)9-13(12)17;1-11(2,3)13-8-9-4-6-10(12)7-5-9/h5-12,15,22H,13-14H2,1-4H3;4-7,12H,8-9H2,1-3H3,(H,16,18);4-7,13H,8H2,1-3H3
InChIKeyIKRFWIPUFYCUBT-UHFFFAOYSA-N
XLogP10.02
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.93
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 22313500
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
CID 129226585
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
CID 59627117
2-[1-[(4-bromophenyl)methyl]-3-methyl-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]acetic acid
CID 70030925
tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132756
tert-butyl N-(5-benzyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132740
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate (CID 167590901) is N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate is CC(C)(C)NCc1ccc(Br)cc1.CC(C)(C)OC(=O)NC1Cc2ccccc2CC1=O.CC1Cc2ccccc2N(c2ccc(CNC(C)(C)C)cc2)C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate?
The InChIKey is IKRFWIPUFYCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C15H19NO3.C11H16BrN/c1-15-13-17-7-5-6-8-19(17)23(20(15)24)18-11-9-16(10-12-18)14-22-21(2,3)4;1-15(2,3)19-14(18)16-12-8-10-6-4-5-7-11(10)9-13(12)17;1-11(2,3)13-8-9-4-6-10(12)7-5-9/h5-12,15,22H,13-14H2,1-4H3;4-7,12H,8-9H2,1-3H3,(H,16,18);4-7,13H,8H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate?
N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate has a molecular weight of 825.93 g/mol, XLogP of 10.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate is sourced from PubChem (CID 167590901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).