tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate

C21H31N3O4 — CID 31863487

IUPACtert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccc(C(N)=O)cc2)CCCCCC1
InChIInChI=1S/C21H31N3O4/c1-20(2,3)28-19(27)24-21(12-6-4-5-7-13-21)14-23-18(26)16-10-8-15(9-11-16)17(22)25/h8-11H,4-7,12-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyPHYWKDMCGWQQBP-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate (PubChem CID 31863487) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
PubChem CID31863487
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)c2ccc(C(N)=O)cc2)CCCCCC1
InChIInChI=1S/C21H31N3O4/c1-20(2,3)28-19(27)24-21(12-6-4-5-7-13-21)14-23-18(26)16-10-8-15(9-11-16)17(22)25/h8-11H,4-7,12-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyPHYWKDMCGWQQBP-UHFFFAOYSA-N
XLogP3.13
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate (CID 31863487) is tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)c2ccc(C(N)=O)cc2)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate?
The InChIKey is PHYWKDMCGWQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-20(2,3)28-19(27)24-21(12-6-4-5-7-13-21)14-23-18(26)16-10-8-15(9-11-16)17(22)25/h8-11H,4-7,12-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31863487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).