1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea

C10H16BrN3O2 — CID 94221416

IUPAC1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESC=C(Br)CNC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C10H16BrN3O2/c1-7(11)6-13-10(16)14-8-4-2-3-5-12-9(8)15/h8H,1-6H2,(H,12,15)(H2,13,14,16)/t8-/m0/s1
InChIKeyCXJNSVKSTDGXBL-QMMMGPOBSA-N
MW290.16 g/mol
LogP0.86
Rot. Bonds3

About 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea

1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94221416) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94221416
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESC=C(Br)CNC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C10H16BrN3O2/c1-7(11)6-13-10(16)14-8-4-2-3-5-12-9(8)15/h8H,1-6H2,(H,12,15)(H2,13,14,16)/t8-/m0/s1
InChIKeyCXJNSVKSTDGXBL-QMMMGPOBSA-N
XLogP0.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
1-cyclohexyl-3-(2-oxopiperidin-3-yl)urea
CID 110472697
4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 80541957
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94221416) is 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea is C=C(Br)CNC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is CXJNSVKSTDGXBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-7(11)6-13-10(16)14-8-4-2-3-5-12-9(8)15/h8H,1-6H2,(H,12,15)(H2,13,14,16)/t8-/m0/s1.
What are the key properties of 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 290.16 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94221416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).