tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate

C15H21ClN2O3 — CID 9209944

IUPACtert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-8-7-13(19)18-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYJOVJSDPMWCONT-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate (PubChem CID 9209944) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
PubChem CID9209944
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-8-7-13(19)18-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYJOVJSDPMWCONT-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 18205641
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
CID 118899202
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921263
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate (CID 9209944) is tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate?
The InChIKey is YJOVJSDPMWCONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)17-8-7-13(19)18-10-11-5-4-6-12(16)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 9209944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).