tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate

C30H36ClN5O4 — CID 58001276

IUPACtert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(39)34-26-9-7-6-8-25(26)33-27(37)22-12-10-21(11-13-22)20-36(19-18-35(4)5)28(38)32-24-16-14-23(31)15-17-24/h6-17H,18-20H2,1-5H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyLFMOQWVTFMOCMO-UHFFFAOYSA-N
MW566.10 g/mol
LogP6.53
Rot. Bonds9

About tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001276) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58001276
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Nametert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(39)34-26-9-7-6-8-25(26)33-27(37)22-12-10-21(11-13-22)20-36(19-18-35(4)5)28(38)32-24-16-14-23(31)15-17-24/h6-17H,18-20H2,1-5H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyLFMOQWVTFMOCMO-UHFFFAOYSA-N
XLogP6.53
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
CID 58001141
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940
tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001188
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225000
tert-butyl N-[2-[[4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]-4-methoxyphenyl]carbamate
CID 58001163
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate
CID 69026097
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225059
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225011
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001276) is tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate is CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is LFMOQWVTFMOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(39)34-26-9-7-6-8-25(26)33-27(37)22-12-10-21(11-13-22)20-36(19-18-35(4)5)28(38)32-24-16-14-23(31)15-17-24/h6-17H,18-20H2,1-5H3,(H,32,38)(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 566.10 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).