1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea

C18H23ClN6O2 — CID 166251115

IUPAC1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)Nc1n[nH]nc1C(=O)N1CCCC1
InChIInChI=1S/C18H23ClN6O2/c1-12(2)25(11-13-6-5-7-14(19)10-13)18(27)20-16-15(21-23-22-16)17(26)24-8-3-4-9-24/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,20,21,22,23,27)
InChIKeyBSUWHNDDZSVRTP-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.14
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea

1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea (PubChem CID 166251115) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
PubChem CID166251115
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)Nc1n[nH]nc1C(=O)N1CCCC1
InChIInChI=1S/C18H23ClN6O2/c1-12(2)25(11-13-6-5-7-14(19)10-13)18(27)20-16-15(21-23-22-16)17(26)24-8-3-4-9-24/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,20,21,22,23,27)
InChIKeyBSUWHNDDZSVRTP-UHFFFAOYSA-N
XLogP3.14
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminocyclobutyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 79854440
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
N'-[(3-chlorophenyl)methyl]-N'-propan-2-yl-N-pyridin-3-yloxamide
CID 99627345
1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 56527715
4-[2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetyl]piperazin-2-one
CID 52625077
1-methyl-6-oxo-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyridine-2-carboxamide
CID 166230701
N-[(3-chlorophenyl)methyl]-3-methyl-N-propan-2-ylpiperidine-2-carboxamide
CID 107067692
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
N-[(3-chlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119289277
1-[(3-chlorophenyl)methyl]-3-[(2,5-dimethylfuran-3-yl)methyl]-1-propan-2-ylurea
CID 86952626
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea (CID 166251115) is 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea is CC(C)N(Cc1cccc(Cl)c1)C(=O)Nc1n[nH]nc1C(=O)N1CCCC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea?
The InChIKey is BSUWHNDDZSVRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-12(2)25(11-13-6-5-7-14(19)10-13)18(27)20-16-15(21-23-22-16)17(26)24-8-3-4-9-24/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,20,21,22,23,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea?
1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea has a molecular weight of 390.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea is sourced from PubChem (CID 166251115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).