1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea

C18H27N3O2 — CID 52810285

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H27N3O2/c1-15(16-9-5-4-6-10-16)20-18(23)19-12-11-17(22)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyBKQIPRIHIFCFET-OAHLLOKOSA-N
MW317.43 g/mol
LogP2.84
Rot. Bonds5

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 52810285) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID52810285
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H27N3O2/c1-15(16-9-5-4-6-10-16)20-18(23)19-12-11-17(22)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyBKQIPRIHIFCFET-OAHLLOKOSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 94576074
(2S)-2-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103996387
2-chloro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-phenylacetamide
CID 61251452
(2S)-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994413
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 94820370
3-[(2-methyl-1-phenylpropyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78860650
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
2-oxo-N-(1-phenylethyl)-2-piperidin-1-ylacetamide
CID 108507850
1-(4-acetylpiperazin-1-yl)-3-(1-phenylethylamino)propan-1-one
CID 109018108

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea (CID 52810285) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)NCCC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is BKQIPRIHIFCFET-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15(16-9-5-4-6-10-16)20-18(23)19-12-11-17(22)21-13-7-2-3-8-14-21/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 317.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 52810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).