N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine

C21H27ClN6O — CID 650252

IUPACN-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCOCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H27ClN6O/c1-16(2)20(21-24-25-26-28(21)11-12-29-3)27(14-17-7-6-10-23-13-17)15-18-8-4-5-9-19(18)22/h4-10,13,16,20H,11-12,14-15H2,1-3H3
InChIKeyHSMLFVDULRKDJL-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.77
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine

N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 650252) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID650252
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCOCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H27ClN6O/c1-16(2)20(21-24-25-26-28(21)11-12-29-3)27(14-17-7-6-10-23-13-17)15-18-8-4-5-9-19(18)22/h4-10,13,16,20H,11-12,14-15H2,1-3H3
InChIKeyHSMLFVDULRKDJL-UHFFFAOYSA-N
XLogP3.77
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine (CID 650252) is N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine is COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is HSMLFVDULRKDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-16(2)20(21-24-25-26-28(21)11-12-29-3)27(14-17-7-6-10-23-13-17)15-18-8-4-5-9-19(18)22/h4-10,13,16,20H,11-12,14-15H2,1-3H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 414.94 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 650252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).