1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea

C24H27N7O — CID 89330395

IUPAC1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILES[H]/N=C(/c1ccccc1Nc1ccc(NC(=O)NCc2cccnc2)cc1)N1CCNCC1
InChIInChI=1S/C24H27N7O/c25-23(31-14-12-26-13-15-31)21-5-1-2-6-22(21)29-19-7-9-20(10-8-19)30-24(32)28-17-18-4-3-11-27-16-18/h1-11,16,25-26,29H,12-15,17H2,(H2,28,30,32)/b25-23-
InChIKeySWKNEXPLBYHNKL-BZZOAKBMSA-N
MW429.53 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 89330395) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID89330395
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILES[H]/N=C(/c1ccccc1Nc1ccc(NC(=O)NCc2cccnc2)cc1)N1CCNCC1
InChIInChI=1S/C24H27N7O/c25-23(31-14-12-26-13-15-31)21-5-1-2-6-22(21)29-19-7-9-20(10-8-19)30-24(32)28-17-18-4-3-11-27-16-18/h1-11,16,25-26,29H,12-15,17H2,(H2,28,30,32)/b25-23-
InChIKeySWKNEXPLBYHNKL-BZZOAKBMSA-N
XLogP3.38
TPSA105.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(pyridin-3-ylmethyl)-3-(4-spiro[2H-indole-3,4'-piperidine]-1-ylphenyl)urea
CID 71164987
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
CID 90012448
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 89330395) is 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea is [H]/N=C(/c1ccccc1Nc1ccc(NC(=O)NCc2cccnc2)cc1)N1CCNCC1.
What is the InChIKey of 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is SWKNEXPLBYHNKL-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H27N7O/c25-23(31-14-12-26-13-15-31)21-5-1-2-6-22(21)29-19-7-9-20(10-8-19)30-24(32)28-17-18-4-3-11-27-16-18/h1-11,16,25-26,29H,12-15,17H2,(H2,28,30,32)/b25-23-.
What are the key properties of 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 429.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(piperazine-1-carboximidoyl)anilino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 89330395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).