N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

C29H33N3O3 — CID 42315505

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H33N3O3/c1-4-8-23-19-24(20-27(34-2)28(23)35-3)29(33)30-25-11-13-26(14-12-25)32-17-15-31(16-18-32)21-22-9-6-5-7-10-22/h4-7,9-14,19-20H,1,8,15-18,21H2,2-3H3,(H,30,33)
InChIKeyZMOLTSBHQARSCP-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.01
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 42315505) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID42315505
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H33N3O3/c1-4-8-23-19-24(20-27(34-2)28(23)35-3)29(33)30-25-11-13-26(14-12-25)32-17-15-31(16-18-32)21-22-9-6-5-7-10-22/h4-7,9-14,19-20H,1,8,15-18,21H2,2-3H3,(H,30,33)
InChIKeyZMOLTSBHQARSCP-UHFFFAOYSA-N
XLogP5.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.01
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46524125
3,4-dimethoxy-5-prop-2-enyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 35359192
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17318077

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 42315505) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is ZMOLTSBHQARSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-4-8-23-19-24(20-27(34-2)28(23)35-3)29(33)30-25-11-13-26(14-12-25)32-17-15-31(16-18-32)21-22-9-6-5-7-10-22/h4-7,9-14,19-20H,1,8,15-18,21H2,2-3H3,(H,30,33).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 42315505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).