2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide

C27H44ClN3O4 — CID 67192020

IUPAC2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide
SMILESCNCC(CC1CCCCC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H44ClN3O4/c1-29-19-24(17-21-9-4-3-5-10-21)30-26(32)31-14-16-35-25(20-31)27(33,13-6-7-15-34-2)22-11-8-12-23(28)18-22/h8,11-12,18,21,24-25,29,33H,3-7,9-10,13-17,19-20H2,1-2H3,(H,30,32)
InChIKeyBXYNZAASFMYLEJ-UHFFFAOYSA-N
MW510.12 g/mol
LogP4.31
Rot. Bonds12

About 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide

2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide (PubChem CID 67192020) has the molecular formula C27H44ClN3O4 and a molecular weight of 510.12 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide
PubChem CID67192020
Molecular FormulaC27H44ClN3O4
Molecular Weight510.12 g/mol
Exact Mass509.30
IUPAC Name2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide
SMILESCNCC(CC1CCCCC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H44ClN3O4/c1-29-19-24(17-21-9-4-3-5-10-21)30-26(32)31-14-16-35-25(20-31)27(33,13-6-7-15-34-2)22-11-8-12-23(28)18-22/h8,11-12,18,21,24-25,29,33H,3-7,9-10,13-17,19-20H2,1-2H3,(H,30,32)
InChIKeyBXYNZAASFMYLEJ-UHFFFAOYSA-N
XLogP4.31
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.12
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?
The IUPAC name of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide (CID 67192020) is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?
The InChIKey is BXYNZAASFMYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClN3O4/c1-29-19-24(17-21-9-4-3-5-10-21)30-26(32)31-14-16-35-25(20-31)27(33,13-6-7-15-34-2)22-11-8-12-23(28)18-22/h8,11-12,18,21,24-25,29,33H,3-7,9-10,13-17,19-20H2,1-2H3,(H,30,32).
What are the key properties of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?
2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide has a molecular weight of 510.12 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67192020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).