N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide

C20H21N7O — CID 143557436

IUPACN-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1cccc(NC(C)=O)c1)c1cc(NC23C=CN=C(N)N2C3)ccc1N
InChIInChI=1S/C20H21N7O/c1-12(28)25-14-4-2-3-13(9-14)18(22)16-10-15(5-6-17(16)21)26-20-7-8-24-19(23)27(20)11-20/h2-10,22,26H,11,21H2,1H3,(H2,23,24)(H,25,28)/b22-18+
InChIKeyRUQDYDDSJAQXFP-RELWKKBWSA-N
MW375.44 g/mol
LogP1.91
Rot. Bonds5

About N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide

N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide (PubChem CID 143557436) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide
PubChem CID143557436
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1cccc(NC(C)=O)c1)c1cc(NC23C=CN=C(N)N2C3)ccc1N
InChIInChI=1S/C20H21N7O/c1-12(28)25-14-4-2-3-13(9-14)18(22)16-10-15(5-6-17(16)21)26-20-7-8-24-19(23)27(20)11-20/h2-10,22,26H,11,21H2,1H3,(H2,23,24)(H,25,28)/b22-18+
InChIKeyRUQDYDDSJAQXFP-RELWKKBWSA-N
XLogP1.91
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-3-(3-carbamoylbenzenecarboximidoyl)phenyl]-3H-indene-1-carboxamide
CID 123924550
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 142112735
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]furan-2-carboxamide
CID 142958113
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 155135058
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
CID 142958108
N-[3-(2-aminoacetyl)phenyl]acetamide
CID 23372958
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
CID 142958219
4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
CID 143557530
(6Z)-1-amino-N-[4-amino-3-(benzenecarboximidoyl)phenyl]-6-(aminomethylidene)-4-methylpyridine-3-carboxamide
CID 155134088
4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide (CID 143557436) is N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide is [H]/N=C(\c1cccc(NC(C)=O)c1)c1cc(NC23C=CN=C(N)N2C3)ccc1N.
What is the InChIKey of N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide?
The InChIKey is RUQDYDDSJAQXFP-RELWKKBWSA-N. The full InChI is InChI=1S/C20H21N7O/c1-12(28)25-14-4-2-3-13(9-14)18(22)16-10-15(5-6-17(16)21)26-20-7-8-24-19(23)27(20)11-20/h2-10,22,26H,11,21H2,1H3,(H2,23,24)(H,25,28)/b22-18+.
What are the key properties of N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide?
N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide has a molecular weight of 375.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[(2-amino-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-6-yl)amino]benzenecarboximidoyl]phenyl]acetamide is sourced from PubChem (CID 143557436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).