1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C20H29N3O2 — CID 95612422

IUPAC1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESC=C(C)CN1CCC(NC(=O)N[C@@H]2CCCOc3ccccc32)CC1
InChIInChI=1S/C20H29N3O2/c1-15(2)14-23-11-9-16(10-12-23)21-20(24)22-18-7-5-13-25-19-8-4-3-6-17(18)19/h3-4,6,8,16,18H,1,5,7,9-14H2,2H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyGQGGFQUTDFZKHX-GOSISDBHSA-N
MW343.47 g/mol
LogP3.24
Rot. Bonds4

About 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 95612422) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID95612422
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESC=C(C)CN1CCC(NC(=O)N[C@@H]2CCCOc3ccccc32)CC1
InChIInChI=1S/C20H29N3O2/c1-15(2)14-23-11-9-16(10-12-23)21-20(24)22-18-7-5-13-25-19-8-4-3-6-17(18)19/h3-4,6,8,16,18H,1,5,7,9-14H2,2H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyGQGGFQUTDFZKHX-GOSISDBHSA-N
XLogP3.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide;hydrochloride
CID 119907719
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
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1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 96516481
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CID 125143725
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799
1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913072
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 125421792
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 95612422) is 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is C=C(C)CN1CCC(NC(=O)N[C@@H]2CCCOc3ccccc32)CC1.
What is the InChIKey of 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is GQGGFQUTDFZKHX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(2)14-23-11-9-16(10-12-23)21-20(24)22-18-7-5-13-25-19-8-4-3-6-17(18)19/h3-4,6,8,16,18H,1,5,7,9-14H2,2H3,(H2,21,22,24)/t18-/m1/s1.
What are the key properties of 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 343.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 95612422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).