4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide

C32H35N5O2 — CID 139470604

IUPAC4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide
SMILESCNC(=O)N1C(C)CN(c2ccc(N(C)/C=C(/C)c3c(C=O)cccc3-c3ccc(C#N)cc3)cc2)CC1C
InChIInChI=1S/C32H35N5O2/c1-22(31-27(21-38)7-6-8-30(31)26-11-9-25(17-33)10-12-26)18-35(5)28-13-15-29(16-14-28)36-19-23(2)37(24(3)20-36)32(39)34-4/h6-16,18,21,23-24H,19-20H2,1-5H3,(H,34,39)/b22-18-
InChIKeyJLTOFPNRHGFVER-PYCFMQQDSA-N
MW521.67 g/mol
LogP5.77
Rot. Bonds6

About 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide

4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide (PubChem CID 139470604) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide
PubChem CID139470604
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide
SMILESCNC(=O)N1C(C)CN(c2ccc(N(C)/C=C(/C)c3c(C=O)cccc3-c3ccc(C#N)cc3)cc2)CC1C
InChIInChI=1S/C32H35N5O2/c1-22(31-27(21-38)7-6-8-30(31)26-11-9-25(17-33)10-12-26)18-35(5)28-13-15-29(16-14-28)36-19-23(2)37(24(3)20-36)32(39)34-4/h6-16,18,21,23-24H,19-20H2,1-5H3,(H,34,39)/b22-18-
InChIKeyJLTOFPNRHGFVER-PYCFMQQDSA-N
XLogP5.77
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-N,2,6-trimethylpiperazine-1-carboxamide
CID 129258257
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CID 172944915
4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 118407012
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101
4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methyl-1H-cinnolin-8-yl]benzonitrile
CID 142748257
N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide
CID 144929941
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853
4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide (CID 139470604) is 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide is CNC(=O)N1C(C)CN(c2ccc(N(C)/C=C(/C)c3c(C=O)cccc3-c3ccc(C#N)cc3)cc2)CC1C.
What is the InChIKey of 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide?
The InChIKey is JLTOFPNRHGFVER-PYCFMQQDSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-22(31-27(21-38)7-6-8-30(31)26-11-9-25(17-33)10-12-26)18-35(5)28-13-15-29(16-14-28)36-19-23(2)37(24(3)20-36)32(39)34-4/h6-16,18,21,23-24H,19-20H2,1-5H3,(H,34,39)/b22-18-.
What are the key properties of 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide?
4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide is sourced from PubChem (CID 139470604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).