1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea

C18H23N5O — CID 110706378

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C18H23N5O/c1-22-10-12-23(13-11-22)17-4-2-16(3-5-17)21-18(24)20-14-15-6-8-19-9-7-15/h2-9H,10-14H2,1H3,(H2,20,21,24)
InChIKeyBKMHAYNFNGQLGC-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.16
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 110706378) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID110706378
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C18H23N5O/c1-22-10-12-23(13-11-22)17-4-2-16(3-5-17)21-18(24)20-14-15-6-8-19-9-7-15/h2-9H,10-14H2,1H3,(H2,20,21,24)
InChIKeyBKMHAYNFNGQLGC-UHFFFAOYSA-N
XLogP2.16
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-4-ylmethylamino)acetamide
CID 108999704
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
2,2-dimethyl-N-(4-piperidin-1-ylphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963754
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977040
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976889
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea (CID 110706378) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea is CN1CCN(c2ccc(NC(=O)NCc3ccncc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is BKMHAYNFNGQLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-10-12-23(13-11-22)17-4-2-16(3-5-17)21-18(24)20-14-15-6-8-19-9-7-15/h2-9H,10-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 325.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 110706378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).