N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide

C19H25N5O2 — CID 108861616

IUPACN-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2/c20-7-4-8-23(16-25)15-18(13-21)19(26)24-11-9-22(10-12-24)14-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-12,14,20H2/b18-15-
InChIKeyVVWMPKHTGMQZGB-SDXDJHTJSA-N
MW355.44 g/mol
LogP0.55
Rot. Bonds8

About N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide

N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide (PubChem CID 108861616) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide
PubChem CID108861616
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2/c20-7-4-8-23(16-25)15-18(13-21)19(26)24-11-9-22(10-12-24)14-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-12,14,20H2/b18-15-
InChIKeyVVWMPKHTGMQZGB-SDXDJHTJSA-N
XLogP0.55
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-benzylpiperazine-1-carbonyl)-3-[ethyl(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108861579
(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861563
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide?
The IUPAC name of N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide (CID 108861616) is N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide is N#C/C(=C/N(C=O)CCCN)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide?
The InChIKey is VVWMPKHTGMQZGB-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H25N5O2/c20-7-4-8-23(16-25)15-18(13-21)19(26)24-11-9-22(10-12-24)14-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-12,14,20H2/b18-15-.
What are the key properties of N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide?
N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide has a molecular weight of 355.44 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide is sourced from PubChem (CID 108861616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).