4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde

C26H41ClN4O4 — CID 143045286

IUPAC4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde
SMILESC=O.COCCN1CCC(C(N)=O)(C(=O)N2CCN(c3ccc(CCCCCCl)cc3)CC2)CC1
InChIInChI=1S/C25H39ClN4O3.CH2O/c1-33-20-19-28-13-10-25(11-14-28,23(27)31)24(32)30-17-15-29(16-18-30)22-8-6-21(7-9-22)5-3-2-4-12-26;1-2/h6-9H,2-5,10-20H2,1H3,(H2,27,31);1H2
InChIKeyQOYIDIWWSPUPHB-UHFFFAOYSA-N
MW509.09 g/mol
LogP2.32
Rot. Bonds11

About 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde

4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde (PubChem CID 143045286) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde.

Molecular Properties

Compound Name4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde
PubChem CID143045286
Molecular FormulaC26H41ClN4O4
Molecular Weight509.09 g/mol
Exact Mass508.28
IUPAC Name4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde
SMILESC=O.COCCN1CCC(C(N)=O)(C(=O)N2CCN(c3ccc(CCCCCCl)cc3)CC2)CC1
InChIInChI=1S/C25H39ClN4O3.CH2O/c1-33-20-19-28-13-10-25(11-14-28,23(27)31)24(32)30-17-15-29(16-18-30)22-8-6-21(7-9-22)5-3-2-4-12-26;1-2/h6-9H,2-5,10-20H2,1H3,(H2,27,31);1H2
InChIKeyQOYIDIWWSPUPHB-UHFFFAOYSA-N
XLogP2.32
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.09
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3-ethoxypropyl)phenyl]piperazin-1-yl]sulfonyl-1-(3-methoxypropyl)piperidine-4-carboxamide
CID 143045316
4-[4-[4-(4-cyanobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 21068797
1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile
CID 143045468
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
4-(2-methoxyethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105001
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 110288167
4-[4-[4-(cyclohexylmethyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 21068902
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 142884733
4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 21068800
N-(2-methoxyethyl)-1-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 108972715
1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 108970865

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde?
The IUPAC name of 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde (CID 143045286) is 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde.
What is the SMILES notation for 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde?
The canonical SMILES for 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde is C=O.COCCN1CCC(C(N)=O)(C(=O)N2CCN(c3ccc(CCCCCCl)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde?
The InChIKey is QOYIDIWWSPUPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN4O3.CH2O/c1-33-20-19-28-13-10-25(11-14-28,23(27)31)24(32)30-17-15-29(16-18-30)22-8-6-21(7-9-22)5-3-2-4-12-26;1-2/h6-9H,2-5,10-20H2,1H3,(H2,27,31);1H2.
What are the key properties of 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde?
4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde has a molecular weight of 509.09 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-chloropentyl)phenyl]piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidine-4-carboxamide;formaldehyde is sourced from PubChem (CID 143045286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).