N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide

C29H31N3O3 — CID 17050493

IUPACN-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C29H31N3O3/c1-2-21-35-27-10-6-9-24(22-27)29(34)30-25-12-14-26(15-13-25)31-17-19-32(20-18-31)28(33)16-11-23-7-4-3-5-8-23/h3-16,22H,2,17-21H2,1H3,(H,30,34)/b16-11+
InChIKeySBSNZTNFERPBAE-LFIBNONCSA-N
MW469.59 g/mol
LogP5.09
Rot. Bonds8

About N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide

N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide (PubChem CID 17050493) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
PubChem CID17050493
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C29H31N3O3/c1-2-21-35-27-10-6-9-24(22-27)29(34)30-25-12-14-26(15-13-25)31-17-19-32(20-18-31)28(33)16-11-23-7-4-3-5-8-23/h3-16,22H,2,17-21H2,1H3,(H,30,34)/b16-11+
InChIKeySBSNZTNFERPBAE-LFIBNONCSA-N
XLogP5.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
N-(4-piperidin-1-ylphenyl)-3-propoxybenzamide
CID 2894189
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-butoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 2200234
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
N-(4-anilinophenyl)-3-propoxybenzamide
CID 4960017
2-cyano-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]acetamide
CID 168522760
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide?
The IUPAC name of N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide (CID 17050493) is N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide.
What is the SMILES notation for N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide?
The canonical SMILES for N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide?
The InChIKey is SBSNZTNFERPBAE-LFIBNONCSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-21-35-27-10-6-9-24(22-27)29(34)30-25-12-14-26(15-13-25)31-17-19-32(20-18-31)28(33)16-11-23-7-4-3-5-8-23/h3-16,22H,2,17-21H2,1H3,(H,30,34)/b16-11+.
What are the key properties of N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide?
N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide has a molecular weight of 469.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-3-propoxybenzamide is sourced from PubChem (CID 17050493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).