N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide

C21H24ClN3O2 — CID 166706387

IUPACN-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide
SMILESC[C@H](NC(=O)C1CCC1)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O2/c1-14(24-20(26)17-3-2-4-17)16-7-11-19(12-8-16)25-21(27)23-13-15-5-9-18(22)10-6-15/h5-12,14,17H,2-4,13H2,1H3,(H,24,26)(H2,23,25,27)/t14-/m0/s1
InChIKeyHKXHNPPVKBACHQ-AWEZNQCLSA-N
MW385.90 g/mol
LogP4.64
Rot. Bonds6

About N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide

N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide (PubChem CID 166706387) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide
PubChem CID166706387
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC NameN-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide
SMILESC[C@H](NC(=O)C1CCC1)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O2/c1-14(24-20(26)17-3-2-4-17)16-7-11-19(12-8-16)25-21(27)23-13-15-5-9-18(22)10-6-15/h5-12,14,17H,2-4,13H2,1H3,(H,24,26)(H2,23,25,27)/t14-/m0/s1
InChIKeyHKXHNPPVKBACHQ-AWEZNQCLSA-N
XLogP4.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
N-[4-[1-(benzylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46584043
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882
N-[4-[1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 86970018
N-[1-(4-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 133159220
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
N-[1-[4-(aminomethyl)phenyl]ethyl]cyclopentanecarboxamide
CID 54936832
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 158533764

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide (CID 166706387) is N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide is C[C@H](NC(=O)C1CCC1)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide?
The InChIKey is HKXHNPPVKBACHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-14(24-20(26)17-3-2-4-17)16-7-11-19(12-8-16)25-21(27)23-13-15-5-9-18(22)10-6-15/h5-12,14,17H,2-4,13H2,1H3,(H,24,26)(H2,23,25,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide?
N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 166706387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).