N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide

C30H33BrN8O — CID 146320702

IUPACN-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2cncc(CBr)c2)cc(-c2ccccc2/C(N)=N/NN)n1
InChIInChI=1S/C30H33BrN8O/c1-2-12-39(20-21-8-4-3-5-9-21)28-16-24(35-29(40)14-22-13-23(17-31)19-34-18-22)15-27(36-28)25-10-6-7-11-26(25)30(32)37-38-33/h3-11,13,15-16,18-19,38H,2,12,14,17,20,33H2,1H3,(H2,32,37)(H,35,36,40)
InChIKeyNHDXGZXMKDCMJE-UHFFFAOYSA-N
MW601.55 g/mol
LogP4.72
Rot. Bonds12

About N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide

N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide (PubChem CID 146320702) has the molecular formula C30H33BrN8O and a molecular weight of 601.55 g/mol. Its IUPAC name is N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
PubChem CID146320702
Molecular FormulaC30H33BrN8O
Molecular Weight601.55 g/mol
Exact Mass600.20
IUPAC NameN-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
SMILESCCCN(Cc1ccccc1)c1cc(NC(=O)Cc2cncc(CBr)c2)cc(-c2ccccc2/C(N)=N/NN)n1
InChIInChI=1S/C30H33BrN8O/c1-2-12-39(20-21-8-4-3-5-9-21)28-16-24(35-29(40)14-22-13-23(17-31)19-34-18-22)15-27(36-28)25-10-6-7-11-26(25)30(32)37-38-33/h3-11,13,15-16,18-19,38H,2,12,14,17,20,33H2,1H3,(H2,32,37)(H,35,36,40)
InChIKeyNHDXGZXMKDCMJE-UHFFFAOYSA-N
XLogP4.72
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.55
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
CID 146320680
2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium
CID 153397341
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
CID 162468454
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(1-methylindol-3-yl)acetamide
CID 162468495
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-morpholin-4-ylacetamide
CID 162468447
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile
CID 153397361
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
CID 162468411
N-[4-[[benzyl(propyl)amino]methyl]phenyl]-2-phenylacetamide
CID 166633000
1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
CID 146320746
N'-benzyl-N-(3,5-dimethylphenyl)-N'-ethylpropanediamide
CID 108947341

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide?
The IUPAC name of N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide (CID 146320702) is N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide is CCCN(Cc1ccccc1)c1cc(NC(=O)Cc2cncc(CBr)c2)cc(-c2ccccc2/C(N)=N/NN)n1.
What is the InChIKey of N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide?
The InChIKey is NHDXGZXMKDCMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN8O/c1-2-12-39(20-21-8-4-3-5-9-21)28-16-24(35-29(40)14-22-13-23(17-31)19-34-18-22)15-27(36-28)25-10-6-7-11-26(25)30(32)37-38-33/h3-11,13,15-16,18-19,38H,2,12,14,17,20,33H2,1H3,(H2,32,37)(H,35,36,40).
What are the key properties of N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide?
N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide has a molecular weight of 601.55 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 146320702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).