N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide

C27H27ClN6O2 — CID 3180720

IUPACN-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H27ClN6O2/c1-19(2)21-10-14-24(15-11-21)33(17-25(35)29-16-20-6-4-3-5-7-20)26(36)18-34-31-27(30-32-34)22-8-12-23(28)13-9-22/h3-15,19H,16-18H2,1-2H3,(H,29,35)
InChIKeyADTQKVLCCDEQHJ-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.47
Rot. Bonds9

About N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide

N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 3180720) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID3180720
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H27ClN6O2/c1-19(2)21-10-14-24(15-11-21)33(17-25(35)29-16-20-6-4-3-5-7-20)26(36)18-34-31-27(30-32-34)22-8-12-23(28)13-9-22/h3-15,19H,16-18H2,1-2H3,(H,29,35)
InChIKeyADTQKVLCCDEQHJ-UHFFFAOYSA-N
XLogP4.47
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 3180720) is N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is ADTQKVLCCDEQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-19(2)21-10-14-24(15-11-21)33(17-25(35)29-16-20-6-4-3-5-7-20)26(36)18-34-31-27(30-32-34)22-8-12-23(28)13-9-22/h3-15,19H,16-18H2,1-2H3,(H,29,35).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide?
N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 503.01 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3180720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).