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

C18H25N5O — CID 108863840

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)c1C
InChIInChI=1S/C18H25N5O/c1-14-4-3-5-17(15(14)2)21-13-16(12-20)18(24)23-10-8-22(7-6-19)9-11-23/h3-5,13,21H,6-11,19H2,1-2H3/b16-13-
InChIKeyBPKGZSWGRJCLHM-SSZFMOIBSA-N
MW327.43 g/mol
LogP1.23
Rot. Bonds5

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile (PubChem CID 108863840) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
PubChem CID108863840
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)c1C
InChIInChI=1S/C18H25N5O/c1-14-4-3-5-17(15(14)2)21-13-16(12-20)18(24)23-10-8-22(7-6-19)9-11-23/h3-5,13,21H,6-11,19H2,1-2H3/b16-13-
InChIKeyBPKGZSWGRJCLHM-SSZFMOIBSA-N
XLogP1.23
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-bromoanilino)prop-2-enenitrile
CID 108864166
(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-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(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)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
(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-bromoanilino)prop-2-enenitrile
CID 108863616
(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-(pyridin-3-ylamino)prop-2-enenitrile
CID 108864006
(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-(propylamino)prop-2-enenitrile
CID 108863640

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile (CID 108863840) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile is Cc1cccc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)c1C.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile?
The InChIKey is BPKGZSWGRJCLHM-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-4-3-5-17(15(14)2)21-13-16(12-20)18(24)23-10-8-22(7-6-19)9-11-23/h3-5,13,21H,6-11,19H2,1-2H3/b16-13-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile has a molecular weight of 327.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 108863840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).