4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine

C18H27N7O2 — CID 23961438

IUPAC4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCCCn1nnnc1C(NC1CCC(N)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N7O2/c1-2-3-12-24-18(21-22-23-24)17(20-14-10-8-13(19)9-11-14)15-6-4-5-7-16(15)25(26)27/h4-7,13-14,17,20H,2-3,8-12,19H2,1H3
InChIKeyXGTDHYMAMRWORR-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.33
Rot. Bonds8

About 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23961438) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23961438
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCCCCn1nnnc1C(NC1CCC(N)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N7O2/c1-2-3-12-24-18(21-22-23-24)17(20-14-10-8-13(19)9-11-14)15-6-4-5-7-16(15)25(26)27/h4-7,13-14,17,20H,2-3,8-12,19H2,1H3
InChIKeyXGTDHYMAMRWORR-UHFFFAOYSA-N
XLogP2.33
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23961438) is 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine is CCCCn1nnnc1C(NC1CCC(N)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is XGTDHYMAMRWORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-3-12-24-18(21-22-23-24)17(20-14-10-8-13(19)9-11-14)15-6-4-5-7-16(15)25(26)27/h4-7,13-14,17,20H,2-3,8-12,19H2,1H3.
What are the key properties of 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23961438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).