N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide

C28H31N3O3 — CID 42315476

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC
InChIInChI=1S/C28H31N3O3/c1-3-19-34-26-14-9-23(20-27(26)33-2)28(32)29-24-10-12-25(13-11-24)31-17-15-30(16-18-31)21-22-7-5-4-6-8-22/h3-14,20H,1,15-19,21H2,2H3,(H,29,32)
InChIKeyLCDCRPPXBYFTOO-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.83
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 42315476) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID42315476
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC
InChIInChI=1S/C28H31N3O3/c1-3-19-34-26-14-9-23(20-27(26)33-2)28(32)29-24-10-12-25(13-11-24)31-17-15-30(16-18-31)21-22-7-5-4-6-8-22/h3-14,20H,1,15-19,21H2,2H3,(H,29,32)
InChIKeyLCDCRPPXBYFTOO-UHFFFAOYSA-N
XLogP4.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.83
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]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 42315505
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
3-methoxy-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-4-prop-2-enoxybenzamide
CID 39172679
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 42014838
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide (CID 42315476) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is LCDCRPPXBYFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-19-34-26-14-9-23(20-27(26)33-2)28(32)29-24-10-12-25(13-11-24)31-17-15-30(16-18-31)21-22-7-5-4-6-8-22/h3-14,20H,1,15-19,21H2,2H3,(H,29,32).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 4.83, 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-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 42315476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).