N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide

C26H32ClN3O5 — CID 141250660

IUPACN-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H32ClN3O5/c1-33-22-17-20(18-23(34-2)25(22)35-3)26(32)28-11-4-12-29-13-15-30(16-14-29)24(31)10-7-19-5-8-21(27)9-6-19/h5-10,17-18H,4,11-16H2,1-3H3,(H,28,32)/b10-7+
InChIKeyNNTAUQRRUHDGQC-JXMROGBWSA-N
MW502.01 g/mol
LogP3.34
Rot. Bonds10

About N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 141250660) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
PubChem CID141250660
Molecular FormulaC26H32ClN3O5
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC NameN-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H32ClN3O5/c1-33-22-17-20(18-23(34-2)25(22)35-3)26(32)28-11-4-12-29-13-15-30(16-14-29)24(31)10-7-19-5-8-21(27)9-6-19/h5-10,17-18H,4,11-16H2,1-3H3,(H,28,32)/b10-7+
InChIKeyNNTAUQRRUHDGQC-JXMROGBWSA-N
XLogP3.34
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218433
3,4-dimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218435
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200234
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
3-chloro-4-ethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-5-methoxybenzamide
CID 55662367
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
3-chloro-4-ethoxy-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391318
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide (CID 141250660) is N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is NNTAUQRRUHDGQC-JXMROGBWSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-33-22-17-20(18-23(34-2)25(22)35-3)26(32)28-11-4-12-29-13-15-30(16-14-29)24(31)10-7-19-5-8-21(27)9-6-19/h5-10,17-18H,4,11-16H2,1-3H3,(H,28,32)/b10-7+.
What are the key properties of N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide?
N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 502.01 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 141250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).