N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline

C29H33ClN6 — CID 59121179

IUPACN-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline
SMILESCC(C)(c1ccccc1Cl)n1nnc(-c2ccc(CNc3cccc(CN4CCCCC4)c3)cc2)n1
InChIInChI=1S/C29H33ClN6/c1-29(2,26-11-4-5-12-27(26)30)36-33-28(32-34-36)24-15-13-22(14-16-24)20-31-25-10-8-9-23(19-25)21-35-17-6-3-7-18-35/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3
InChIKeyKKVKJWFFRQAFPB-UHFFFAOYSA-N
MW501.08 g/mol
LogP6.37
Rot. Bonds8

About N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline

N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline (PubChem CID 59121179) has the molecular formula C29H33ClN6 and a molecular weight of 501.08 g/mol. Its IUPAC name is N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline
PubChem CID59121179
Molecular FormulaC29H33ClN6
Molecular Weight501.08 g/mol
Exact Mass500.25
IUPAC NameN-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline
SMILESCC(C)(c1ccccc1Cl)n1nnc(-c2ccc(CNc3cccc(CN4CCCCC4)c3)cc2)n1
InChIInChI=1S/C29H33ClN6/c1-29(2,26-11-4-5-12-27(26)30)36-33-28(32-34-36)24-15-13-22(14-16-24)20-31-25-10-8-9-23(19-25)21-35-17-6-3-7-18-35/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3
InChIKeyKKVKJWFFRQAFPB-UHFFFAOYSA-N
XLogP6.37
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.08
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
N-(pyridin-4-ylmethyl)-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691841
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076
N-[(5-chlorothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43435775
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
CID 91339483
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 115743149
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691850
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline (CID 59121179) is N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline is CC(C)(c1ccccc1Cl)n1nnc(-c2ccc(CNc3cccc(CN4CCCCC4)c3)cc2)n1.
What is the InChIKey of N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline?
The InChIKey is KKVKJWFFRQAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6/c1-29(2,26-11-4-5-12-27(26)30)36-33-28(32-34-36)24-15-13-22(14-16-24)20-31-25-10-8-9-23(19-25)21-35-17-6-3-7-18-35/h4-5,8-16,19,31H,3,6-7,17-18,20-21H2,1-2H3.
What are the key properties of N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline?
N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline has a molecular weight of 501.08 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-(2-chlorophenyl)propan-2-yl]tetrazol-5-yl]phenyl]methyl]-3-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 59121179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).