1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea

C20H25ClN4O — CID 97451631

IUPAC1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea
SMILESO=C(NCC[C@@H]1CCCCN1Cc1ccccc1)Nc1ccc(Cl)nc1
InChIInChI=1S/C20H25ClN4O/c21-19-10-9-17(14-23-19)24-20(26)22-12-11-18-8-4-5-13-25(18)15-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H2,22,24,26)/t18-/m0/s1
InChIKeyLOJQOVBVFCVWBQ-SFHVURJKSA-N
MW372.90 g/mol
LogP4.30
Rot. Bonds6

About 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea

1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea (PubChem CID 97451631) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea
PubChem CID97451631
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea
SMILESO=C(NCC[C@@H]1CCCCN1Cc1ccccc1)Nc1ccc(Cl)nc1
InChIInChI=1S/C20H25ClN4O/c21-19-10-9-17(14-23-19)24-20(26)22-12-11-18-8-4-5-13-25(18)15-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H2,22,24,26)/t18-/m0/s1
InChIKeyLOJQOVBVFCVWBQ-SFHVURJKSA-N
XLogP4.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(1-benzylpiperidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 131894060
1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(2H-tetrazol-5-ylmethyl)urea
CID 126450941
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-1H-imidazole-5-carboxamide
CID 125158764
1-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
CID 137084168
1-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(6-phenoxy-3-pyridinyl)urea
CID 97454834
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
1-[[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-2-yl]methyl]-3-phenylurea
CID 120902751
3-[(1-benzylpyrrolidin-2-yl)methylcarbamoylamino]benzamide
CID 136525958
1-[2-(1-benzylpyrrolidin-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 118770726
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 126453267
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
2-[[2-(1-benzylpyrrolidin-2-yl)ethylamino]methyl]pyridine-4-carboxylic acid
CID 90093151

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea?
The IUPAC name of 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea (CID 97451631) is 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea?
The canonical SMILES for 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea is O=C(NCC[C@@H]1CCCCN1Cc1ccccc1)Nc1ccc(Cl)nc1.
What is the InChIKey of 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea?
The InChIKey is LOJQOVBVFCVWBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-19-10-9-17(14-23-19)24-20(26)22-12-11-18-8-4-5-13-25(18)15-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H2,22,24,26)/t18-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea?
1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea has a molecular weight of 372.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-benzylpiperidin-2-yl]ethyl]-3-(6-chloro-3-pyridinyl)urea is sourced from PubChem (CID 97451631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).