N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C25H31ClN6O3 — CID 3178673

IUPACN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H31ClN6O3/c1-6-21(24(34)27-25(2,3)4)31(15-17-7-13-20(35-5)14-8-17)22(33)16-32-29-23(28-30-32)18-9-11-19(26)12-10-18/h7-14,21H,6,15-16H2,1-5H3,(H,27,34)
InChIKeyAXSYHGKYXOJTOW-UHFFFAOYSA-N
MW499.02 g/mol
LogP3.72
Rot. Bonds9

About N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 3178673) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID3178673
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC NameN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H31ClN6O3/c1-6-21(24(34)27-25(2,3)4)31(15-17-7-13-20(35-5)14-8-17)22(33)16-32-29-23(28-30-32)18-9-11-19(26)12-10-18/h7-14,21H,6,15-16H2,1-5H3,(H,27,34)
InChIKeyAXSYHGKYXOJTOW-UHFFFAOYSA-N
XLogP3.72
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 40632038
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 3179189
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132711821
N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3174626
(2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
CID 98097093
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 42016405
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
CID 3178740
(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]butanamide
CID 25306256
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
CID 3174627
N-tert-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616960
(2R)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)butanamide
CID 40632060

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 3178673) is N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is AXSYHGKYXOJTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-6-21(24(34)27-25(2,3)4)31(15-17-7-13-20(35-5)14-8-17)22(33)16-32-29-23(28-30-32)18-9-11-19(26)12-10-18/h7-14,21H,6,15-16H2,1-5H3,(H,27,34).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 499.02 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 3178673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).