(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide

C46H56Cl2N6O3 — CID 158567808

IUPAC(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide
SMILESCc1cccc(NC(=O)CCN2CCN(C/C=C/c3cccc(Cl)c3)CC2)c1.Cc1cccc(NC(=O)CCN2CCNCC2)c1.O=C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O.C14H21N3O.C9H7ClO/c1-19-5-2-9-22(17-19)25-23(28)10-12-27-15-13-26(14-16-27)11-4-7-20-6-3-8-21(24)18-20;1-12-3-2-4-13(11-12)16-14(18)5-8-17-9-6-15-7-10-17;10-9-5-1-3-8(7-9)4-2-6-11/h2-9,17-18H,10-16H2,1H3,(H,25,28);2-4,11,15H,5-10H2,1H3,(H,16,18);1-7H/b7-4+;;4-2+
InChIKeyHRRUIXAETLRISC-WMMPURSDSA-N
MW811.90 g/mol
LogP8.09
Rot. Bonds13

About (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide

(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide (PubChem CID 158567808) has the molecular formula C46H56Cl2N6O3 and a molecular weight of 811.90 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide
PubChem CID158567808
Molecular FormulaC46H56Cl2N6O3
Molecular Weight811.90 g/mol
Exact Mass810.38
IUPAC Name(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide
SMILESCc1cccc(NC(=O)CCN2CCN(C/C=C/c3cccc(Cl)c3)CC2)c1.Cc1cccc(NC(=O)CCN2CCNCC2)c1.O=C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O.C14H21N3O.C9H7ClO/c1-19-5-2-9-22(17-19)25-23(28)10-12-27-15-13-26(14-16-27)11-4-7-20-6-3-8-21(24)18-20;1-12-3-2-4-13(11-12)16-14(18)5-8-17-9-6-15-7-10-17;10-9-5-1-3-8(7-9)4-2-6-11/h2-9,17-18H,10-16H2,1H3,(H,25,28);2-4,11,15H,5-10H2,1H3,(H,16,18);1-7H/b7-4+;;4-2+
InChIKeyHRRUIXAETLRISC-WMMPURSDSA-N
XLogP8.09
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340911
N-(3-methylphenyl)-3-[2-[(E)-3-phenylprop-2-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]propanamide
CID 118610816
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 42858886
N-(4-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide chloride
CID 53312696
N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide;hydron;chloride
CID 5389665
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
N-(3,4-difluorophenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanamide;hydrochloride
CID 91962017
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
CID 177374603
N-(3-chlorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014570
N-(2,3-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109030036

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide?
The IUPAC name of (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide (CID 158567808) is (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide is Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3cccc(Cl)c3)CC2)c1.Cc1cccc(NC(=O)CCN2CCNCC2)c1.O=C/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide?
The InChIKey is HRRUIXAETLRISC-WMMPURSDSA-N. The full InChI is InChI=1S/C23H28ClN3O.C14H21N3O.C9H7ClO/c1-19-5-2-9-22(17-19)25-23(28)10-12-27-15-13-26(14-16-27)11-4-7-20-6-3-8-21(24)18-20;1-12-3-2-4-13(11-12)16-14(18)5-8-17-9-6-15-7-10-17;10-9-5-1-3-8(7-9)4-2-6-11/h2-9,17-18H,10-16H2,1H3,(H,25,28);2-4,11,15H,5-10H2,1H3,(H,16,18);1-7H/b7-4+;;4-2+.
What are the key properties of (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide?
(E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide has a molecular weight of 811.90 g/mol, XLogP of 8.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)prop-2-enal;3-[4-[(E)-3-(3-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide;N-(3-methylphenyl)-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 158567808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).