1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea

C20H32N4O — CID 86898877

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
SMILESO=C(NCCC1CCCC1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C20H32N4O/c25-20(22-12-9-17-7-3-4-8-17)23-16-18-10-11-21-19(15-18)24-13-5-1-2-6-14-24/h10-11,15,17H,1-9,12-14,16H2,(H2,22,23,25)
InChIKeyAIYOUEMSLWMHKT-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.84
Rot. Bonds6

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea (PubChem CID 86898877) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
PubChem CID86898877
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
SMILESO=C(NCCC1CCCC1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C20H32N4O/c25-20(22-12-9-17-7-3-4-8-17)23-16-18-10-11-21-19(15-18)24-13-5-1-2-6-14-24/h10-11,15,17H,1-9,12-14,16H2,(H2,22,23,25)
InChIKeyAIYOUEMSLWMHKT-UHFFFAOYSA-N
XLogP3.84
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-hydroxycyclohexyl)urea
CID 111108523
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
N,N-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]propanamide
CID 55933714
1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 36975883
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
CID 60544339
methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
CID 55770129
1-[2-(3-fluorophenyl)ethyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36962409
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
4-(azepan-1-ylmethyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 55793525
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea (CID 86898877) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea is O=C(NCCC1CCCC1)NCc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea?
The InChIKey is AIYOUEMSLWMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c25-20(22-12-9-17-7-3-4-8-17)23-16-18-10-11-21-19(15-18)24-13-5-1-2-6-14-24/h10-11,15,17H,1-9,12-14,16H2,(H2,22,23,25).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea has a molecular weight of 344.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea is sourced from PubChem (CID 86898877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).