N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide

C33H36N4O3 — CID 4257991

IUPACN-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)cc2)cc1
InChIInChI=1S/C33H36N4O3/c1-3-4-5-8-24-11-13-25(14-12-24)32(38)34-26-15-17-27(18-16-26)36-19-21-37(22-20-36)33(39)30-23-31(40-2)28-9-6-7-10-29(28)35-30/h6-7,9-18,23H,3-5,8,19-22H2,1-2H3,(H,34,38)
InChIKeyRDRYKTHKUISMNX-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.19
Rot. Bonds9

About N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide

N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide (PubChem CID 4257991) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide
PubChem CID4257991
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC NameN-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)cc2)cc1
InChIInChI=1S/C33H36N4O3/c1-3-4-5-8-24-11-13-25(14-12-24)32(38)34-26-15-17-27(18-16-26)36-19-21-37(22-20-36)33(39)30-23-31(40-2)28-9-6-7-10-29(28)35-30/h6-7,9-18,23H,3-5,8,19-22H2,1-2H3,(H,34,38)
InChIKeyRDRYKTHKUISMNX-UHFFFAOYSA-N
XLogP6.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 42768607
4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
CID 3666746
2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057778
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 4989478
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide?
The IUPAC name of N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide (CID 4257991) is N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)c5ccccc5n4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide?
The InChIKey is RDRYKTHKUISMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-3-4-5-8-24-11-13-25(14-12-24)32(38)34-26-15-17-27(18-16-26)36-19-21-37(22-20-36)33(39)30-23-31(40-2)28-9-6-7-10-29(28)35-30/h6-7,9-18,23H,3-5,8,19-22H2,1-2H3,(H,34,38).
What are the key properties of N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide?
N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide has a molecular weight of 536.68 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-pentylbenzamide is sourced from PubChem (CID 4257991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).