1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

C14H22N4O2 — CID 97071107

IUPAC1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(CNC(=O)N[C@H]2CCCCNC2=O)n1C
InChIInChI=1S/C14H22N4O2/c1-10-6-7-11(18(10)2)9-16-14(20)17-12-5-3-4-8-15-13(12)19/h6-7,12H,3-5,8-9H2,1-2H3,(H,15,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyATNSVJHDVRGDDH-LBPRGKRZSA-N
MW278.36 g/mol
LogP0.80
Rot. Bonds3

About 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 97071107) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID97071107
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(CNC(=O)N[C@H]2CCCCNC2=O)n1C
InChIInChI=1S/C14H22N4O2/c1-10-6-7-11(18(10)2)9-16-14(20)17-12-5-3-4-8-15-13(12)19/h6-7,12H,3-5,8-9H2,1-2H3,(H,15,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyATNSVJHDVRGDDH-LBPRGKRZSA-N
XLogP0.80
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
1-[(3R)-2-oxopiperidin-3-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 97071107) is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is Cc1ccc(CNC(=O)N[C@H]2CCCCNC2=O)n1C.
What is the InChIKey of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is ATNSVJHDVRGDDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-6-7-11(18(10)2)9-16-14(20)17-12-5-3-4-8-15-13(12)19/h6-7,12H,3-5,8-9H2,1-2H3,(H,15,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 278.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 97071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).