N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide

C20H28N2O3 — CID 95625915

IUPACN-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)N[C@H]1CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C20H28N2O3/c23-19(11-6-14-21-20(24)15-12-13-15)22-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,21,24)(H,22,23)/t17-,18-/m0/s1
InChIKeyXTSPPYLWDXKUBG-ROUUACIJSA-N
MW344.45 g/mol
LogP2.80
Rot. Bonds8

About N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide

N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide (PubChem CID 95625915) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide
PubChem CID95625915
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC NameN-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)N[C@H]1CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C20H28N2O3/c23-19(11-6-14-21-20(24)15-12-13-15)22-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,21,24)(H,22,23)/t17-,18-/m0/s1
InChIKeyXTSPPYLWDXKUBG-ROUUACIJSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.80
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

N-[4-oxo-4-[[(1S,2R)-2-phenoxycyclopentyl]amino]butyl]cyclopropanecarboxamide
CID 97082762
N-[4-oxo-4-[(2-phenoxycyclopentyl)amino]butyl]cyclopropanecarboxamide
CID 71931515
N-[(1S,2S)-2-phenoxycyclopentyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 96531775
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
N-(2-phenoxyethyl)cyclohexanecarboxamide
CID 2298971
N-[4-[[(1R,2R)-2-cyclohexylcyclopropyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 97080297
3-(1-methylpyrazol-4-yl)-N-[(1S,2R)-2-phenoxycyclopentyl]propanamide
CID 96531761
N-[4-(cyclopropylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 84505349
3-(4-nitropyrazol-1-yl)-N-[(1R,2R)-2-phenoxycyclopentyl]propanamide
CID 97082768
3-(4-nitropyrazol-1-yl)-N-(2-phenoxycyclopentyl)propanamide
CID 71876400
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2S)-2-phenoxycyclopentyl]urea
CID 97220209
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide (CID 95625915) is N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide is O=C(CCCNC(=O)C1CC1)N[C@H]1CCCC[C@@H]1Oc1ccccc1.
What is the InChIKey of N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide?
The InChIKey is XTSPPYLWDXKUBG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(11-6-14-21-20(24)15-12-13-15)22-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,21,24)(H,22,23)/t17-,18-/m0/s1.
What are the key properties of N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide?
N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide has a molecular weight of 344.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[[(1S,2S)-2-phenoxycyclohexyl]amino]butyl]cyclopropanecarboxamide is sourced from PubChem (CID 95625915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).