(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide

C14H19N4O3+ — CID 9204755

IUPAC(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O3/c1-16-8-10-17(11-9-16)15-14(19)7-6-12-4-2-3-5-13(12)18(20)21/h2-7H,8-11H2,1H3,(H,15,19)/p+1/b7-6+
InChIKeyGAKGUJYQKPYIGN-VOTSOKGWSA-O
MW291.33 g/mol
LogP-0.53
Rot. Bonds4

About (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 9204755) has the molecular formula C14H19N4O3+ and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID9204755
Molecular FormulaC14H19N4O3+
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O3/c1-16-8-10-17(11-9-16)15-14(19)7-6-12-4-2-3-5-13(12)18(20)21/h2-7H,8-11H2,1H3,(H,15,19)/p+1/b7-6+
InChIKeyGAKGUJYQKPYIGN-VOTSOKGWSA-O
XLogP-0.53
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 9204755) is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide is C[NH+]1CCN(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is GAKGUJYQKPYIGN-VOTSOKGWSA-O. The full InChI is InChI=1S/C14H18N4O3/c1-16-8-10-17(11-9-16)15-14(19)7-6-12-4-2-3-5-13(12)18(20)21/h2-7H,8-11H2,1H3,(H,15,19)/p+1/b7-6+.
What are the key properties of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 291.33 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 9204755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).