N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide

C18H22N4O2 — CID 134142095

IUPACN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide
SMILESN/C(=N\O)c1ccc(NC(=O)CCNCCc2ccccc2)cc1
InChIInChI=1S/C18H22N4O2/c19-18(22-24)15-6-8-16(9-7-15)21-17(23)11-13-20-12-10-14-4-2-1-3-5-14/h1-9,20,24H,10-13H2,(H2,19,22)(H,21,23)
InChIKeyONAAJHSQCAKTFL-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.94
Rot. Bonds8

About N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide

N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide (PubChem CID 134142095) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

Compound NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide
PubChem CID134142095
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide
SMILESN/C(=N\O)c1ccc(NC(=O)CCNCCc2ccccc2)cc1
InChIInChI=1S/C18H22N4O2/c19-18(22-24)15-6-8-16(9-7-15)21-17(23)11-13-20-12-10-14-4-2-1-3-5-14/h1-9,20,24H,10-13H2,(H2,19,22)(H,21,23)
InChIKeyONAAJHSQCAKTFL-UHFFFAOYSA-N
XLogP1.94
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N1,N5-Bis[4-(aminoiminomethyl)phenyl]pentanediamide
CID 3010934
N,N'-bis(4-carbamimidoylphenyl)octanediamide
CID 44610720
4-[5-(4-Carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride
CID 44573482
N,N'-bis(4-carbamimidoylphenyl)hexanediamide
CID 3010935
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-((S)-1-phenyl-ethyl)-acetamide
CID 11416498
N,N'-bis(4-carbamimidoylphenyl)pentanediamide
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)heptanediamide
CID 44610719
Alpha-hydroxyimino-P-acetotoluidide
CID 6876523
(2Z)-3-(Dimethylamino)-2-(N-hydroxyimino)-N-(4-methylphenyl)propanamide
CID 9690287
N-[1-(4-Acetylamino-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 44348177
N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentanediamide;hydrochloride
CID 44532482
N,N'-bis(4-carbamimidoylphenyl)butanediamide
CID 44610718

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide?
The IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide (CID 134142095) is N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide.
What is the SMILES notation for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide?
The canonical SMILES for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide is N/C(=N\O)c1ccc(NC(=O)CCNCCc2ccccc2)cc1.
What is the InChIKey of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide?
The InChIKey is ONAAJHSQCAKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-18(22-24)15-6-8-16(9-7-15)21-17(23)11-13-20-12-10-14-4-2-1-3-5-14/h1-9,20,24H,10-13H2,(H2,19,22)(H,21,23).
What are the key properties of N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide?
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide has a molecular weight of 326.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 134142095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).