tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate

C21H28N4O3 — CID 100737817

IUPACtert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
SMILESCN(C)c1ccc(NC(=O)CCc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-17-9-7-6-8-15(17)10-13-19(26)24-18-12-11-16(14-22-18)25(4)5/h6-9,11-12,14H,10,13H2,1-5H3,(H,23,27)(H,22,24,26)
InChIKeyPZWMWJHUZOUSBL-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate

tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate (PubChem CID 100737817) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
PubChem CID100737817
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
SMILESCN(C)c1ccc(NC(=O)CCc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-17-9-7-6-8-15(17)10-13-19(26)24-18-12-11-16(14-22-18)25(4)5/h6-9,11-12,14H,10,13H2,1-5H3,(H,23,27)(H,22,24,26)
InChIKeyPZWMWJHUZOUSBL-UHFFFAOYSA-N
XLogP4.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
CID 46224124
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
N-[5-(dimethylamino)-2-pyridinyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propanamide
CID 71557119
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187725
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845
N-[5-(N-methylanilino)-2-pyridinyl]pentanamide
CID 113031639
N-[5-(N-methylanilino)-2-pyridinyl]-3-phenoxypropanamide
CID 113031674
tert-butyl N-[2-(2-hydrazinyl-2-oxoethyl)phenyl]carbamate;1-chloropentane
CID 175581046
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate (CID 100737817) is tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate is CN(C)c1ccc(NC(=O)CCc2ccccc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate?
The InChIKey is PZWMWJHUZOUSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-17-9-7-6-8-15(17)10-13-19(26)24-18-12-11-16(14-22-18)25(4)5/h6-9,11-12,14H,10,13H2,1-5H3,(H,23,27)(H,22,24,26).
What are the key properties of tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate?
tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate is sourced from PubChem (CID 100737817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).