N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide

C21H25ClN6O — CID 143969247

IUPACN-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide
SMILESCC1=C(c2ccc(NC(=O)c3ccccc3Cl)cc2)CN(/C(N)=N/N(C)N)CC1
InChIInChI=1S/C21H25ClN6O/c1-14-11-12-28(21(23)26-27(2)24)13-18(14)15-7-9-16(10-8-15)25-20(29)17-5-3-4-6-19(17)22/h3-10H,11-13,24H2,1-2H3,(H2,23,26)(H,25,29)
InChIKeyQTIJHEZUIVMRRA-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.11
Rot. Bonds4

About N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide

N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide (PubChem CID 143969247) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide
PubChem CID143969247
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC NameN-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide
SMILESCC1=C(c2ccc(NC(=O)c3ccccc3Cl)cc2)CN(/C(N)=N/N(C)N)CC1
InChIInChI=1S/C21H25ClN6O/c1-14-11-12-28(21(23)26-27(2)24)13-18(14)15-7-9-16(10-8-15)25-20(29)17-5-3-4-6-19(17)22/h3-10H,11-13,24H2,1-2H3,(H2,23,26)(H,25,29)
InChIKeyQTIJHEZUIVMRRA-UHFFFAOYSA-N
XLogP3.11
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide (CID 143969247) is N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide is CC1=C(c2ccc(NC(=O)c3ccccc3Cl)cc2)CN(/C(N)=N/N(C)N)CC1.
What is the InChIKey of N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide?
The InChIKey is QTIJHEZUIVMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14-11-12-28(21(23)26-27(2)24)13-18(14)15-7-9-16(10-8-15)25-20(29)17-5-3-4-6-19(17)22/h3-10H,11-13,24H2,1-2H3,(H2,23,26)(H,25,29).
What are the key properties of N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide?
N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide has a molecular weight of 412.93 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(E)-N'-[amino(methyl)amino]carbamimidoyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 143969247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).