1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea

C18H21ClN4O2 — CID 140969444

IUPAC1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C18H21ClN4O2/c1-12-6-5-11-20-15(12)21-17(25)23(18(2,3)4)22-16(24)13-7-9-14(19)10-8-13/h5-11H,1-4H3,(H,22,24)(H,20,21,25)
InChIKeyYXFQEDGLORIXKW-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.02
Rot. Bonds2

About 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea

1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea (PubChem CID 140969444) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea
PubChem CID140969444
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C18H21ClN4O2/c1-12-6-5-11-20-15(12)21-17(25)23(18(2,3)4)22-16(24)13-7-9-14(19)10-8-13/h5-11H,1-4H3,(H,22,24)(H,20,21,25)
InChIKeyYXFQEDGLORIXKW-UHFFFAOYSA-N
XLogP4.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[(3-methyl-2-pyridinyl)amino]-4-oxobutyl]benzamide
CID 18107028
N-tert-butyl-N'-(4-chlorobenzoyl)quinoline-8-carbohydrazide
CID 134106621
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 140969445
4-(methylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 55042397
2,2-dimethyl-N-(3-methyl-2-pyridinyl)propanamide
CID 1479965
2,4-dichloro-N-(3-methyl-2-pyridinyl)benzamide
CID 836075
4-[(E)-3,3-dimethylbut-1-enyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 11403664
2-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63654258
3-chloro-2,2-dimethyl-N-(3-methyl-2-pyridinyl)propanamide
CID 63680516
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
N'-benzoyl-N-tert-butyl-5-chloro-2-methylbenzohydrazide
CID 70427780
2-N,6-N-bis(3-methyl-2-pyridinyl)pyridine-2,6-dicarboxamide
CID 4216500

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea?
The IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea (CID 140969444) is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea is Cc1cccnc1NC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea?
The InChIKey is YXFQEDGLORIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-6-5-11-20-15(12)21-17(25)23(18(2,3)4)22-16(24)13-7-9-14(19)10-8-13/h5-11H,1-4H3,(H,22,24)(H,20,21,25).
What are the key properties of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea?
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea has a molecular weight of 360.85 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea is sourced from PubChem (CID 140969444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).