N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide

C21H22ClNO3 — CID 23087643

IUPACN-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
SMILESC#CCOc1ccc(CCC(=O)N(C)Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO3/c1-4-13-26-19-11-7-16(14-20(19)25-3)8-12-21(24)23(2)15-17-5-9-18(22)10-6-17/h1,5-7,9-11,14H,8,12-13,15H2,2-3H3
InChIKeyBJDGSMJLHOBSGJ-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.95
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide

N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide (PubChem CID 23087643) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
PubChem CID23087643
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
SMILESC#CCOc1ccc(CCC(=O)N(C)Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO3/c1-4-13-26-19-11-7-16(14-20(19)25-3)8-12-21(24)23(2)15-17-5-9-18(22)10-6-17/h1,5-7,9-11,14H,8,12-13,15H2,2-3H3
InChIKeyBJDGSMJLHOBSGJ-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
CID 37418458
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8965694
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
CID 20627121
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
2-(4-chlorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]pent-4-ynamide
CID 18412026
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide (CID 23087643) is N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide is C#CCOc1ccc(CCC(=O)N(C)Cc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide?
The InChIKey is BJDGSMJLHOBSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-4-13-26-19-11-7-16(14-20(19)25-3)8-12-21(24)23(2)15-17-5-9-18(22)10-6-17/h1,5-7,9-11,14H,8,12-13,15H2,2-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide?
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide has a molecular weight of 371.86 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 23087643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).