methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate

C38H44ClN3O4 — CID 25098161

IUPACmethyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)c4ccccc34)C2)c1
InChIInChI=1S/C38H44ClN3O4/c1-4-26-11-7-12-27(23-26)35-33(16-8-17-34(35)39)38(45,20-10-21-41-37(44)46-3)29-13-9-22-42(25-29)36(43)32-19-18-28(24-40-2)30-14-5-6-15-31(30)32/h5-8,11-12,14-19,23,29,40,45H,4,9-10,13,20-22,24-25H2,1-3H3,(H,41,44)/t29-,38?/m1/s1
InChIKeyMGBUCZLBWNQROG-FXBXRDAASA-N
MW642.24 g/mol
LogP7.32
Rot. Bonds11

About methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25098161) has the molecular formula C38H44ClN3O4 and a molecular weight of 642.24 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate
PubChem CID25098161
Molecular FormulaC38H44ClN3O4
Molecular Weight642.24 g/mol
Exact Mass641.30
IUPAC Namemethyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)c4ccccc34)C2)c1
InChIInChI=1S/C38H44ClN3O4/c1-4-26-11-7-12-27(23-26)35-33(16-8-17-34(35)39)38(45,20-10-21-41-37(44)46-3)29-13-9-22-42(25-29)36(43)32-19-18-28(24-40-2)30-14-5-6-15-31(30)32/h5-8,11-12,14-19,23,29,40,45H,4,9-10,13,20-22,24-25H2,1-3H3,(H,41,44)/t29-,38?/m1/s1
InChIKeyMGBUCZLBWNQROG-FXBXRDAASA-N
XLogP7.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.24
LogP ≤ 57.32
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 methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate (CID 25098161) is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)c4ccccc34)C2)c1.
What is the InChIKey of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is MGBUCZLBWNQROG-FXBXRDAASA-N. The full InChI is InChI=1S/C38H44ClN3O4/c1-4-26-11-7-12-27(23-26)35-33(16-8-17-34(35)39)38(45,20-10-21-41-37(44)46-3)29-13-9-22-42(25-29)36(43)32-19-18-28(24-40-2)30-14-5-6-15-31(30)32/h5-8,11-12,14-19,23,29,40,45H,4,9-10,13,20-22,24-25H2,1-3H3,(H,41,44)/t29-,38?/m1/s1.
What are the key properties of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 642.24 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)naphthalene-1-carbonyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25098161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).