N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine

C25H27ClN6 — CID 3229307

IUPACN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6/c1-25(2,3)32-24(28-29-30-32)23(21-10-7-15-27-16-21)31(17-19-8-5-4-6-9-19)18-20-11-13-22(26)14-12-20/h4-16,23H,17-18H2,1-3H3
InChIKeyHZTURXGBUQKPBZ-UHFFFAOYSA-N
MW446.99 g/mol
LogP5.27
Rot. Bonds7

About N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 3229307) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID3229307
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6/c1-25(2,3)32-24(28-29-30-32)23(21-10-7-15-27-16-21)31(17-19-8-5-4-6-9-19)18-20-11-13-22(26)14-12-20/h4-16,23H,17-18H2,1-3H3
InChIKeyHZTURXGBUQKPBZ-UHFFFAOYSA-N
XLogP5.27
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine (CID 3229307) is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine is CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is HZTURXGBUQKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-25(2,3)32-24(28-29-30-32)23(21-10-7-15-27-16-21)31(17-19-8-5-4-6-9-19)18-20-11-13-22(26)14-12-20/h4-16,23H,17-18H2,1-3H3.
What are the key properties of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine?
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 446.99 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 3229307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).