1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea

C18H28N4O2 — CID 97310846

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)NC[C@@H](O)C1CC1
InChIInChI=1S/C18H28N4O2/c23-16(15-6-7-15)13-21-18(24)20-12-14-5-8-17(19-11-14)22-9-3-1-2-4-10-22/h5,8,11,15-16,23H,1-4,6-7,9-10,12-13H2,(H2,20,21,24)/t16-/m1/s1
InChIKeyKPSVJSGKBPVZAY-MRXNPFEDSA-N
MW332.45 g/mol
LogP2.03
Rot. Bonds6

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea (PubChem CID 97310846) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
PubChem CID97310846
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)NC[C@@H](O)C1CC1
InChIInChI=1S/C18H28N4O2/c23-16(15-6-7-15)13-21-18(24)20-12-14-5-8-17(19-11-14)22-9-3-1-2-4-10-22/h5,8,11,15-16,23H,1-4,6-7,9-10,12-13H2,(H2,20,21,24)/t16-/m1/s1
InChIKeyKPSVJSGKBPVZAY-MRXNPFEDSA-N
XLogP2.03
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea with MolForge

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Related Compounds

1-[2-(3-methylpiperidin-1-yl)propyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
CID 55746957
1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36513862
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
1-[[(3R)-oxolan-3-yl]methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
CID 94172517
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 109389753
2-methyl-3-(methylamino)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119399590
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea (CID 97310846) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea is O=C(NCc1ccc(N2CCCCCC2)nc1)NC[C@@H](O)C1CC1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea?
The InChIKey is KPSVJSGKBPVZAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-16(15-6-7-15)13-21-18(24)20-12-14-5-8-17(19-11-14)22-9-3-1-2-4-10-22/h5,8,11,15-16,23H,1-4,6-7,9-10,12-13H2,(H2,20,21,24)/t16-/m1/s1.
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea has a molecular weight of 332.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea is sourced from PubChem (CID 97310846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).