N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide

C20H27N5O — CID 154647557

IUPACN-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC/C(N)=C/N(N)C(CN)Cc2ccccc2)cc1
InChIInChI=1S/C20H27N5O/c1-15-7-9-17(10-8-15)20(26)24-13-18(22)14-25(23)19(12-21)11-16-5-3-2-4-6-16/h2-10,14,19H,11-13,21-23H2,1H3,(H,24,26)/b18-14-
InChIKeyOOYBVFLDOHXHHM-JXAWBTAJSA-N
MW353.47 g/mol
LogP1.27
Rot. Bonds8

About N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide

N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide (PubChem CID 154647557) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide
PubChem CID154647557
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC/C(N)=C/N(N)C(CN)Cc2ccccc2)cc1
InChIInChI=1S/C20H27N5O/c1-15-7-9-17(10-8-15)20(26)24-13-18(22)14-25(23)19(12-21)11-16-5-3-2-4-6-16/h2-10,14,19H,11-13,21-23H2,1H3,(H,24,26)/b18-14-
InChIKeyOOYBVFLDOHXHHM-JXAWBTAJSA-N
XLogP1.27
TPSA110.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]prop-2-enyl]-4-hydroxybenzamide
CID 154647429
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119299589
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 158924714
N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 41378820
N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 2812769
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51186432
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide (CID 154647557) is N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide is Cc1ccc(C(=O)NC/C(N)=C/N(N)C(CN)Cc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide?
The InChIKey is OOYBVFLDOHXHHM-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-7-9-17(10-8-15)20(26)24-13-18(22)14-25(23)19(12-21)11-16-5-3-2-4-6-16/h2-10,14,19H,11-13,21-23H2,1H3,(H,24,26)/b18-14-.
What are the key properties of N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide?
N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide has a molecular weight of 353.47 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide is sourced from PubChem (CID 154647557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).