1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea

C15H29N3O2 — CID 94820370

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](C)NC(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C15H29N3O2/c1-12(2)13(3)17-15(20)16-9-8-14(19)18-10-6-4-5-7-11-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyLKWRHWONKNHYKY-ZDUSSCGKSA-N
MW283.42 g/mol
LogP2.12
Rot. Bonds5

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea (PubChem CID 94820370) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
PubChem CID94820370
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](C)NC(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C15H29N3O2/c1-12(2)13(3)17-15(20)16-9-8-14(19)18-10-6-4-5-7-11-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyLKWRHWONKNHYKY-ZDUSSCGKSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103996387
(2S)-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994413
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
CID 52810285
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 107905705
3-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 113411593
1-tert-butyl-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 115692831
2-chloro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 61251378
5-amino-2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)pentanamide
CID 104685586
1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 94576074
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806
4-amino-N-(3-oxo-3-piperidin-1-ylpropyl)butanamide
CID 70095936
2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea (CID 94820370) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea is CC(C)[C@H](C)NC(=O)NCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The InChIKey is LKWRHWONKNHYKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-12(2)13(3)17-15(20)16-9-8-14(19)18-10-6-4-5-7-11-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea has a molecular weight of 283.42 g/mol, XLogP of 2.12, 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-[(2S)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 94820370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).