N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine

C24H33N3O2 — CID 119125453

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1cc(CNCc2ccnc(N3CCCCCC3)c2)ccc1OC
InChIInChI=1S/C24H33N3O2/c1-19(2)18-29-23-14-20(8-9-22(23)28-3)16-25-17-21-10-11-26-24(15-21)27-12-6-4-5-7-13-27/h8-11,14-15,25H,1,4-7,12-13,16-18H2,2-3H3
InChIKeyCBCAMMFUCMJZRZ-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.72
Rot. Bonds9

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine (PubChem CID 119125453) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine
PubChem CID119125453
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1cc(CNCc2ccnc(N3CCCCCC3)c2)ccc1OC
InChIInChI=1S/C24H33N3O2/c1-19(2)18-29-23-14-20(8-9-22(23)28-3)16-25-17-21-10-11-26-24(15-21)27-12-6-4-5-7-13-27/h8-11,14-15,25H,1,4-7,12-13,16-18H2,2-3H3
InChIKeyCBCAMMFUCMJZRZ-UHFFFAOYSA-N
XLogP4.72
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[(2-piperidin-1-yl-4-pyridinyl)methylamino]methyl]phenol
CID 163366722
1-(3,4-dimethoxyphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]methanamine
CID 38048685
N-[(2-methoxy-6-methylphenyl)methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 163366731
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)methanamine
CID 47030593
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine
CID 48947967
3-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111983995
N-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847984
1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
CID 163367052
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propan-1-amine
CID 62285745
4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
CID 119125452

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine (CID 119125453) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine is C=C(C)COc1cc(CNCc2ccnc(N3CCCCCC3)c2)ccc1OC.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine?
The InChIKey is CBCAMMFUCMJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-19(2)18-29-23-14-20(8-9-22(23)28-3)16-25-17-21-10-11-26-24(15-21)27-12-6-4-5-7-13-27/h8-11,14-15,25H,1,4-7,12-13,16-18H2,2-3H3.
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine has a molecular weight of 395.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 119125453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).