3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide

C20H22ClN5O3 — CID 71709731

IUPAC3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide
SMILESCOc1ccc(CNC(=O)CC(Cn2cnnn2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClN5O3/c1-28-18-8-3-14(9-19(18)29-2)11-22-20(27)10-16(12-26-13-23-24-25-26)15-4-6-17(21)7-5-15/h3-9,13,16H,10-12H2,1-2H3,(H,22,27)
InChIKeyZMKKWBQEFRNNDC-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.83
Rot. Bonds9

About 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide

3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide (PubChem CID 71709731) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide
PubChem CID71709731
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide
SMILESCOc1ccc(CNC(=O)CC(Cn2cnnn2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClN5O3/c1-28-18-8-3-14(9-19(18)29-2)11-22-20(27)10-16(12-26-13-23-24-25-26)15-4-6-17(21)7-5-15/h3-9,13,16H,10-12H2,1-2H3,(H,22,27)
InChIKeyZMKKWBQEFRNNDC-UHFFFAOYSA-N
XLogP2.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(4-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(tetrazol-1-yl)butanamide
CID 97264717
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide;hydrochloride
CID 119948750
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanamide
CID 71709425
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9241198
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
CID 119164516
2-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 110779980
2-(3,5-dichloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26417644
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2542629
N'-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949928

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide (CID 71709731) is 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide is COc1ccc(CNC(=O)CC(Cn2cnnn2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide?
The InChIKey is ZMKKWBQEFRNNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-28-18-8-3-14(9-19(18)29-2)11-22-20(27)10-16(12-26-13-23-24-25-26)15-4-6-17(21)7-5-15/h3-9,13,16H,10-12H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide?
3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide has a molecular weight of 415.88 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)butanamide is sourced from PubChem (CID 71709731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).