tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate

C16H23ClN2O3 — CID 139824741

IUPACtert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-10-5-4-9-18-14(20)12-7-6-8-13(17)11-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYIUUVQVAZHCTBM-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate

tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate (PubChem CID 139824741) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
PubChem CID139824741
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-10-5-4-9-18-14(20)12-7-6-8-13(17)11-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYIUUVQVAZHCTBM-UHFFFAOYSA-N
XLogP3.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
prop-2-enyl N-[2-[(3-chlorobenzoyl)amino]ethyl]carbamate
CID 108571431
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate (CID 139824741) is tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate?
The InChIKey is YIUUVQVAZHCTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-10-5-4-9-18-14(20)12-7-6-8-13(17)11-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate?
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate is sourced from PubChem (CID 139824741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).