1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

C17H21N3O3 — CID 129398656

IUPAC1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCc1oc2ccccc2c1CNC(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C17H21N3O3/c1-11-13(12-6-2-3-8-15(12)23-11)10-19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,14H,4-5,7,9-10H2,1H3,(H,18,21)(H2,19,20,22)/t14-/m1/s1
InChIKeyYWMNEVJVIRFPPK-CQSZACIVSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds3

About 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 129398656) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID129398656
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCc1oc2ccccc2c1CNC(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C17H21N3O3/c1-11-13(12-6-2-3-8-15(12)23-11)10-19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,14H,4-5,7,9-10H2,1H3,(H,18,21)(H2,19,20,22)/t14-/m1/s1
InChIKeyYWMNEVJVIRFPPK-CQSZACIVSA-N
XLogP2.21
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
CID 82705335
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
(2R,4R)-4-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-6-oxopiperidine-2-carboxamide
CID 154843368
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058385
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 146089692
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one
CID 43782012
2-benzo[e][1]benzofuran-1-yl-N-[(3R)-2-oxopiperidin-3-yl]acetamide
CID 95272377
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-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (CID 129398656) is 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is Cc1oc2ccccc2c1CNC(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is YWMNEVJVIRFPPK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-13(12-6-2-3-8-15(12)23-11)10-19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,14H,4-5,7,9-10H2,1H3,(H,18,21)(H2,19,20,22)/t14-/m1/s1.
What are the key properties of 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 315.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 129398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).