1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine

C23H25ClN6O — CID 3193665

IUPAC1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C23H25ClN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4-14,21H,15-16H2,1-3H3
InChIKeyKLRQIRDBMCPPSR-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.86
Rot. Bonds7

About 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine

1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 3193665) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID3193665
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C23H25ClN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4-14,21H,15-16H2,1-3H3
InChIKeyKLRQIRDBMCPPSR-UHFFFAOYSA-N
XLogP4.86
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine (CID 3193665) is 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine is CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is KLRQIRDBMCPPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4-14,21H,15-16H2,1-3H3.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 436.95 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltetrazol-5-yl)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 3193665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).