1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea

C20H31ClN4O2 — CID 72980192

IUPAC1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
SMILESCCCCN(CCCC)C(=O)NC1CCN(C(=O)c2ccc(C)nc2Cl)C1
InChIInChI=1S/C20H31ClN4O2/c1-4-6-11-24(12-7-5-2)20(27)23-16-10-13-25(14-16)19(26)17-9-8-15(3)22-18(17)21/h8-9,16H,4-7,10-14H2,1-3H3,(H,23,27)
InChIKeyGDDDGPHPBDEZIW-UHFFFAOYSA-N
MW394.95 g/mol
LogP3.87
Rot. Bonds8

About 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea

1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea (PubChem CID 72980192) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
PubChem CID72980192
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
SMILESCCCCN(CCCC)C(=O)NC1CCN(C(=O)c2ccc(C)nc2Cl)C1
InChIInChI=1S/C20H31ClN4O2/c1-4-6-11-24(12-7-5-2)20(27)23-16-10-13-25(14-16)19(26)17-9-8-15(3)22-18(17)21/h8-9,16H,4-7,10-14H2,1-3H3,(H,23,27)
InChIKeyGDDDGPHPBDEZIW-UHFFFAOYSA-N
XLogP3.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11486254
3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea
CID 11485879
N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 11247115
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
1,1-bis(2-methoxyethyl)-3-[1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72979848
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
(2-chloro-6-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 172646099
(2-chloro-6-methyl-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 143724817
[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
CID 142324989
1-benzyl-1-ethyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11257107
N-[1-(2-methylbenzoyl)piperidin-4-yl]pentanamide
CID 110820234
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea (CID 72980192) is 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea is CCCCN(CCCC)C(=O)NC1CCN(C(=O)c2ccc(C)nc2Cl)C1.
What is the InChIKey of 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The InChIKey is GDDDGPHPBDEZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2/c1-4-6-11-24(12-7-5-2)20(27)23-16-10-13-25(14-16)19(26)17-9-8-15(3)22-18(17)21/h8-9,16H,4-7,10-14H2,1-3H3,(H,23,27).
What are the key properties of 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea has a molecular weight of 394.95 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 72980192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).