3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

C21H28N4O — CID 95853371

IUPAC3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESCOCCCN(Cc1ccccn1)Cc1c(C(C)C)[nH]c2ncccc12
InChIInChI=1S/C21H28N4O/c1-16(2)20-19(18-9-6-11-23-21(18)24-20)15-25(12-7-13-26-3)14-17-8-4-5-10-22-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,24)
InChIKeyYYIZJYCDYWPASL-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.12
Rot. Bonds9

About 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine (PubChem CID 95853371) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
PubChem CID95853371
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESCOCCCN(Cc1ccccn1)Cc1c(C(C)C)[nH]c2ncccc12
InChIInChI=1S/C21H28N4O/c1-16(2)20-19(18-9-6-11-23-21(18)24-20)15-25(12-7-13-26-3)14-17-8-4-5-10-22-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,24)
InChIKeyYYIZJYCDYWPASL-UHFFFAOYSA-N
XLogP4.12
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol
CID 46951051
N-[(2,4-difluorophenyl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46954040
2-[5-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]naphthalen-1-yl]oxy-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 102131469
N-[(6-chloroquinolin-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46954062
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 67128562
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46998669
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
1-N-(3-methoxypropyl)-2-N-methyl-2-N-(2-pyridin-2-ylethyl)propane-1,2-diamine
CID 62557319
bis(N-(anthracen-9-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);cobalt
CID 10079223
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine (CID 95853371) is 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine is COCCCN(Cc1ccccn1)Cc1c(C(C)C)[nH]c2ncccc12.
What is the InChIKey of 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine?
The InChIKey is YYIZJYCDYWPASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(2)20-19(18-9-6-11-23-21(18)24-20)15-25(12-7-13-26-3)14-17-8-4-5-10-22-17/h4-6,8-11,16H,7,12-15H2,1-3H3,(H,23,24).
What are the key properties of 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine?
3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine has a molecular weight of 352.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 95853371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).