(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide

C16H22N4O3 — CID 144517855

IUPAC(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide
SMILESCOC(CN)CNC(/C=C\C(=O)Nc1ccc(N)cc1)=C1CO1
InChIInChI=1S/C16H22N4O3/c1-22-13(8-17)9-19-14(15-10-23-15)6-7-16(21)20-12-4-2-11(18)3-5-12/h2-7,13,19H,8-10,17-18H2,1H3,(H,20,21)/b7-6-,15-14?
InChIKeyAPNLMGYVHPGURF-MEGSKQNKSA-N
MW318.38 g/mol
LogP0.57
Rot. Bonds8

About (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide

(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide (PubChem CID 144517855) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide.

Molecular Properties

Compound Name(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide
PubChem CID144517855
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide
SMILESCOC(CN)CNC(/C=C\C(=O)Nc1ccc(N)cc1)=C1CO1
InChIInChI=1S/C16H22N4O3/c1-22-13(8-17)9-19-14(15-10-23-15)6-7-16(21)20-12-4-2-11(18)3-5-12/h2-7,13,19H,8-10,17-18H2,1H3,(H,20,21)/b7-6-,15-14?
InChIKeyAPNLMGYVHPGURF-MEGSKQNKSA-N
XLogP0.57
TPSA114.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
ethyl N-[4-[(4-amino-3-methoxybutanoyl)amino]phenyl]carbamate
CID 103154656
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide?
The IUPAC name of (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide (CID 144517855) is (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide.
What is the SMILES notation for (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide?
The canonical SMILES for (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide is COC(CN)CNC(/C=C\C(=O)Nc1ccc(N)cc1)=C1CO1.
What is the InChIKey of (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide?
The InChIKey is APNLMGYVHPGURF-MEGSKQNKSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-22-13(8-17)9-19-14(15-10-23-15)6-7-16(21)20-12-4-2-11(18)3-5-12/h2-7,13,19H,8-10,17-18H2,1H3,(H,20,21)/b7-6-,15-14?.
What are the key properties of (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide?
(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide has a molecular weight of 318.38 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide is sourced from PubChem (CID 144517855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).