tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate

C24H38N4O4 — CID 47048330

IUPACtert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate
SMILESCC(=O)Nc1cccc(C(C)NC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1
InChIInChI=1S/C24H38N4O4/c1-17(19-11-10-12-20(15-19)27-18(2)29)26-21(30)25-16-24(13-8-6-7-9-14-24)28-22(31)32-23(3,4)5/h10-12,15,17H,6-9,13-14,16H2,1-5H3,(H,27,29)(H,28,31)(H2,25,26,30)
InChIKeyKPPNMIXWAWSKAK-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate (PubChem CID 47048330) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate
PubChem CID47048330
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Nametert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate
SMILESCC(=O)Nc1cccc(C(C)NC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1
InChIInChI=1S/C24H38N4O4/c1-17(19-11-10-12-20(15-19)27-18(2)29)26-21(30)25-16-24(13-8-6-7-9-14-24)28-22(31)32-23(3,4)5/h10-12,15,17H,6-9,13-14,16H2,1-5H3,(H,27,29)(H,28,31)(H2,25,26,30)
InChIKeyKPPNMIXWAWSKAK-UHFFFAOYSA-N
XLogP4.62
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate
CID 32611176
tert-butyl N-[1-[[1-(3-methylphenyl)ethylamino]methyl]cyclobutyl]carbamate
CID 107243282
N-[3-[(1R)-1-[(4-tert-butylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 51944255
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
CID 60545414
N-[2-[1-(3-acetamidophenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46580612
N-[1-(3-acetamidophenyl)ethyl]-1-(aminomethyl)cyclobutane-1-carboxamide
CID 115448197
N-[1-(3-acetamidophenyl)ethyl]-2-(1-aminocyclobutyl)acetamide
CID 79844247
N-[3-[(1R)-1-[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]carbamoylamino]ethyl]phenyl]acetamide
CID 94060411
N-[1-(3-acetamidophenyl)ethyl]-3-methylpiperidine-3-carboxamide
CID 119944327
N-[3-[1-(3-phenoxypropylcarbamoylamino)ethyl]phenyl]acetamide
CID 51113600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate (CID 47048330) is tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate is CC(=O)Nc1cccc(C(C)NC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate?
The InChIKey is KPPNMIXWAWSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-17(19-11-10-12-20(15-19)27-18(2)29)26-21(30)25-16-24(13-8-6-7-9-14-24)28-22(31)32-23(3,4)5/h10-12,15,17H,6-9,13-14,16H2,1-5H3,(H,27,29)(H,28,31)(H2,25,26,30).
What are the key properties of tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate has a molecular weight of 446.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 47048330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).