(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile

C16H22N6O — CID 108863628

IUPAC(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(N)cc1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H22N6O/c17-5-6-21-7-9-22(10-8-21)16(23)13(11-18)12-20-15-3-1-14(19)2-4-15/h1-4,12,20H,5-10,17,19H2/b13-12-
InChIKeyUEWZQLALTZOGHN-SEYXRHQNSA-N
MW314.39 g/mol
LogP0.19
Rot. Bonds5

About (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108863628) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108863628
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(N)cc1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H22N6O/c17-5-6-21-7-9-22(10-8-21)16(23)13(11-18)12-20-15-3-1-14(19)2-4-15/h1-4,12,20H,5-10,17,19H2/b13-12-
InChIKeyUEWZQLALTZOGHN-SEYXRHQNSA-N
XLogP0.19
TPSA111.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.19
H-Bond Donors ≤ 53
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
CID 108864082
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 108864006
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-bromoanilino)prop-2-enenitrile
CID 108864166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile
CID 108863818
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
CID 108863840
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 108863892
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108864218
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108863628) is (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/Nc1ccc(N)cc1)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is UEWZQLALTZOGHN-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H22N6O/c17-5-6-21-7-9-22(10-8-21)16(23)13(11-18)12-20-15-3-1-14(19)2-4-15/h1-4,12,20H,5-10,17,19H2/b13-12-.
What are the key properties of (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 314.39 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108863628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).