N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide

C27H28N6O — CID 143456920

IUPACN-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide
SMILESCN(/N=C(\CN)NC(=O)c1ccc(CNCc2cccnc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N6O/c1-33(25-13-12-22-6-2-3-7-24(22)15-25)32-26(16-28)31-27(34)23-10-8-20(9-11-23)17-30-19-21-5-4-14-29-18-21/h2-15,18,30H,16-17,19,28H2,1H3,(H,31,32,34)
InChIKeySZUDXPAIOSWQEM-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.66
Rot. Bonds8

About N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide

N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide (PubChem CID 143456920) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide
PubChem CID143456920
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide
SMILESCN(/N=C(\CN)NC(=O)c1ccc(CNCc2cccnc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N6O/c1-33(25-13-12-22-6-2-3-7-24(22)15-25)32-26(16-28)31-27(34)23-10-8-20(9-11-23)17-30-19-21-5-4-14-29-18-21/h2-15,18,30H,16-17,19,28H2,1H3,(H,31,32,34)
InChIKeySZUDXPAIOSWQEM-UHFFFAOYSA-N
XLogP3.66
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yl-3-(pyridin-3-ylmethylamino)propan-2-one
CID 158615448
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N,N-diethyl-4-[(pyridin-3-ylmethylamino)methyl]aniline
CID 1075944
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
N-[3-[(pyridin-3-ylmethylamino)methyl]phenyl]benzamide
CID 167788659
4-methoxy-N-[(E)-3-oxo-1-phenyl-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2131950
2-naphthalen-2-yl-3-pyridin-3-yl-2-(pyridin-3-ylmethylamino)propanamide
CID 142792047
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
4-[4-[ethyl(propanoyl)amino]phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 153360723
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540

Frequently Asked Questions

What is the IUPAC name of N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide?
The IUPAC name of N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide (CID 143456920) is N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide.
What is the SMILES notation for N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide?
The canonical SMILES for N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide is CN(/N=C(\CN)NC(=O)c1ccc(CNCc2cccnc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide?
The InChIKey is SZUDXPAIOSWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-33(25-13-12-22-6-2-3-7-24(22)15-25)32-26(16-28)31-27(34)23-10-8-20(9-11-23)17-30-19-21-5-4-14-29-18-21/h2-15,18,30H,16-17,19,28H2,1H3,(H,31,32,34).
What are the key properties of N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide?
N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-C-(aminomethyl)-N-[methyl(naphthalen-2-yl)amino]carbonimidoyl]-4-[(pyridin-3-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 143456920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).