1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea

C21H26N4O2 — CID 4561226

IUPAC1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N(C)C)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-6-8-16(9-7-15)22-21(27)23-17-10-11-19(24(2)3)18(14-17)20(26)25-12-4-5-13-25/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyQKQNLIWDEMJKKB-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.94
Rot. Bonds4

About 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea

1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 4561226) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea
PubChem CID4561226
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N(C)C)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-6-8-16(9-7-15)22-21(27)23-17-10-11-19(24(2)3)18(14-17)20(26)25-12-4-5-13-25/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyQKQNLIWDEMJKKB-UHFFFAOYSA-N
XLogP3.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-3-(2-methylphenyl)urea
CID 4310532
1-(3-chlorophenyl)-3-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 42659108
1-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 4310534
1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42747797
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42747272
2-chloro-N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 4666114
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42747271
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-4-phenylbenzamide
CID 3877371
3,4-dichloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5204790
N-cyclopropyl-2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]benzamide
CID 4042632
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]naphthalene-2-carboxamide
CID 3547504
3-chloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42747317

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea (CID 4561226) is 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(N(C)C)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is QKQNLIWDEMJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-6-8-16(9-7-15)22-21(27)23-17-10-11-19(24(2)3)18(14-17)20(26)25-12-4-5-13-25/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea?
1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 366.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4561226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).