N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide

C28H31N5O3 — CID 21295539

IUPACN-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide
SMILESCOc1ccc(CCN(Cc2ccccc2)C(=O)CCCc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C28H31N5O3/c1-35-25-17-16-22(20-26(25)36-2)18-19-32(21-23-10-5-3-6-11-23)28(34)15-9-14-27-29-30-31-33(27)24-12-7-4-8-13-24/h3-8,10-13,16-17,20H,9,14-15,18-19,21H2,1-2H3
InChIKeyNIRUSOFQVVMYLP-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.27
Rot. Bonds12

About N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide

N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide (PubChem CID 21295539) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide
PubChem CID21295539
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide
SMILESCOc1ccc(CCN(Cc2ccccc2)C(=O)CCCc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C28H31N5O3/c1-35-25-17-16-22(20-26(25)36-2)18-19-32(21-23-10-5-3-6-11-23)28(34)15-9-14-27-29-30-31-33(27)24-12-7-4-8-13-24/h3-8,10-13,16-17,20H,9,14-15,18-19,21H2,1-2H3
InChIKeyNIRUSOFQVVMYLP-UHFFFAOYSA-N
XLogP4.27
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]tetradecanamide
CID 42702423
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-benzyl-N-ethylacetamide
CID 113165331
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
N-[3-(3,4-dimethoxyphenyl)propyl]-N-(trimethylsilylmethyl)benzamide
CID 10620133
N-(4-hydroxyphenyl)-N-methyl-5-(1-phenyltetrazol-5-yl)pentanamide
CID 21295614
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methyl-3-phenylprop-2-enyl)octanamide
CID 4694083
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 18088323
N-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-ethylacetamide
CID 108998963
N-cyclohexyl-N-ethyl-4-(1-phenyltetrazol-5-yl)butanamide
CID 13208293
6-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-3-ylmethyl)hexanamide
CID 5094204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide?
The IUPAC name of N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide (CID 21295539) is N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide.
What is the SMILES notation for N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide?
The canonical SMILES for N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide is COc1ccc(CCN(Cc2ccccc2)C(=O)CCCc2nnnn2-c2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide?
The InChIKey is NIRUSOFQVVMYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-25-17-16-22(20-26(25)36-2)18-19-32(21-23-10-5-3-6-11-23)28(34)15-9-14-27-29-30-31-33(27)24-12-7-4-8-13-24/h3-8,10-13,16-17,20H,9,14-15,18-19,21H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide?
N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide has a molecular weight of 485.59 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide is sourced from PubChem (CID 21295539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).