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

C23H27N7O3 — CID 5130600

IUPAC1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C23H27N7O3/c1-33-19-12-10-17(11-13-19)25-21(32)23(14-6-3-7-15-23)30(18-8-4-2-5-9-18)20(31)16-29-22(24)26-27-28-29/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,32)(H2,24,26,28)
InChIKeyDTXRSLKSPASORU-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.64
Rot. Bonds7

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

1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 5130600) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID5130600
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccccc3)CCCCC2)cc1
InChIInChI=1S/C23H27N7O3/c1-33-19-12-10-17(11-13-19)25-21(32)23(14-6-3-7-15-23)30(18-8-4-2-5-9-18)20(31)16-29-22(24)26-27-28-29/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,32)(H2,24,26,28)
InChIKeyDTXRSLKSPASORU-UHFFFAOYSA-N
XLogP2.64
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 5130600) is 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccccc3)CCCCC2)cc1.
What is the InChIKey of 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is DTXRSLKSPASORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-33-19-12-10-17(11-13-19)25-21(32)23(14-6-3-7-15-23)30(18-8-4-2-5-9-18)20(31)16-29-22(24)26-27-28-29/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,32)(H2,24,26,28).
What are the key properties of 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[2-(5-aminotetrazol-1-yl)acetyl]anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5130600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).