2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide

C12H15N5O — CID 63296114

IUPAC2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H15N5O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,13-14H2,1H3,(H,16,18)
InChIKeyXNLVPIDTYMQWTM-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.51
Rot. Bonds3

About 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide

2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 63296114) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID63296114
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H15N5O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,13-14H2,1H3,(H,16,18)
InChIKeyXNLVPIDTYMQWTM-UHFFFAOYSA-N
XLogP0.51
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 79721607
4-amino-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81242142
4-fluoro-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113304577
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 110451079
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
N-[(1-methylimidazol-2-yl)methyl]naphthalene-1-carboxamide
CID 110440177
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63237643
5-amino-2-(dimethylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 61214440
2-amino-6-methoxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81420117

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 63296114) is 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is XNLVPIDTYMQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,13-14H2,1H3,(H,16,18).
What are the key properties of 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide?
2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 245.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 63296114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).