N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine

C27H31N5O — CID 42518407

IUPACN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cccc3nonc23)CC1
InChIInChI=1S/C27H31N5O/c1-21-6-2-3-8-24(21)19-31-14-11-22(12-15-31)17-32(18-23-7-5-13-28-16-23)20-25-9-4-10-26-27(25)30-33-29-26/h2-10,13,16,22H,11-12,14-15,17-20H2,1H3
InChIKeyLDJXPPLCBKYBLC-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.84
Rot. Bonds8

About N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine

N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 42518407) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID42518407
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cccc3nonc23)CC1
InChIInChI=1S/C27H31N5O/c1-21-6-2-3-8-24(21)19-31-14-11-22(12-15-31)17-32(18-23-7-5-13-28-16-23)20-25-9-4-10-26-27(25)30-33-29-26/h2-10,13,16,22H,11-12,14-15,17-20H2,1H3
InChIKeyLDJXPPLCBKYBLC-UHFFFAOYSA-N
XLogP4.84
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 42291823
N,N-dimethyl-N'-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N'-(pyridin-3-ylmethyl)butanediamide
CID 42293134
3-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42198078
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
CID 72931964
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)cyclopentene-1-carboxamide
CID 42592854
2,6-dimethyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 42292345
5-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)pyrazolidine-3-carboxamide
CID 74775024
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42520313
4-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiadiazole-5-carboxamide
CID 25289387
1-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-6-oxo-N-(pyridin-3-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 25274827
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
1-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128967433

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 42518407) is N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine is Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cccc3nonc23)CC1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is LDJXPPLCBKYBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-21-6-2-3-8-24(21)19-31-14-11-22(12-15-31)17-32(18-23-7-5-13-28-16-23)20-25-9-4-10-26-27(25)30-33-29-26/h2-10,13,16,22H,11-12,14-15,17-20H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?
N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 441.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 42518407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).