1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide

C25H30N8O3 — CID 1045912

IUPAC1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1
InChIInChI=1S/C25H30N8O3/c1-17-8-4-5-9-21(17)28-23(36)25(14-6-3-7-15-25)33(22(35)16-32-24(26)29-30-31-32)20-12-10-19(11-13-20)27-18(2)34/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,27,34)(H,28,36)(H2,26,29,31)
InChIKeyPQRKWYCFBDLZDJ-UHFFFAOYSA-N
MW490.57 g/mol
LogP2.90
Rot. Bonds7

About 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide

1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 1045912) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID1045912
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1
InChIInChI=1S/C25H30N8O3/c1-17-8-4-5-9-21(17)28-23(36)25(14-6-3-7-15-25)33(22(35)16-32-24(26)29-30-31-32)20-12-10-19(11-13-20)27-18(2)34/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,27,34)(H,28,36)(H2,26,29,31)
InChIKeyPQRKWYCFBDLZDJ-UHFFFAOYSA-N
XLogP2.90
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide (CID 1045912) is 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1.
What is the InChIKey of 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is PQRKWYCFBDLZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-17-8-4-5-9-21(17)28-23(36)25(14-6-3-7-15-25)33(22(35)16-32-24(26)29-30-31-32)20-12-10-19(11-13-20)27-18(2)34/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,27,34)(H,28,36)(H2,26,29,31).
What are the key properties of 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetamido-N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 1045912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).