2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde

C19H31N5O — CID 175884503

IUPAC2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde
SMILESCCCN1CC(N)N(C=O)C(c2cccnc2N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c1-2-10-22-13-17(24(15-25)18(20)14-22)16-8-7-9-21-19(16)23-11-5-3-4-6-12-23/h7-9,15,17-18H,2-6,10-14,20H2,1H3
InChIKeySDMYRBPRLRRGMW-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.97
Rot. Bonds5

About 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde

2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde (PubChem CID 175884503) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde
PubChem CID175884503
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde
SMILESCCCN1CC(N)N(C=O)C(c2cccnc2N2CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c1-2-10-22-13-17(24(15-25)18(20)14-22)16-8-7-9-21-19(16)23-11-5-3-4-6-12-23/h7-9,15,17-18H,2-6,10-14,20H2,1H3
InChIKeySDMYRBPRLRRGMW-UHFFFAOYSA-N
XLogP1.97
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane
CID 102541855
4-[3-(1-methylpiperidin-2-yl)-2-pyridinyl]morpholine
CID 102541606
1-(3-methylsulfonyl-2-pyridinyl)azepane
CID 133498194
phenyl-[2-(2-piperidin-1-yl-3-pyridinyl)piperidin-1-yl]methanone
CID 102541555
2-(azocan-1-yl)pyridin-3-amine
CID 28799710
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
(1R)-1-[2-(3-ethylpiperidin-1-yl)-3-pyridinyl]ethanamine
CID 114055863
1-(2-piperidin-1-yl-3-pyridinyl)ethanamine
CID 103846595
3-piperidin-1-ylpyridine-2-carbaldehyde
CID 84662702
2-(2-amino-3-pyridinyl)-4-methylpiperazine-1-carbaldehyde
CID 87202531
4-(3-ethyl-2-pyridinyl)piperazine-1-carbaldehyde
CID 177170624
3-(1-methylpyrrolidin-2-yl)pyridine-2-carbaldehyde
CID 174681214

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde?
The IUPAC name of 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde (CID 175884503) is 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde.
What is the SMILES notation for 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde?
The canonical SMILES for 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde is CCCN1CC(N)N(C=O)C(c2cccnc2N2CCCCCC2)C1.
What is the InChIKey of 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde?
The InChIKey is SDMYRBPRLRRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-2-10-22-13-17(24(15-25)18(20)14-22)16-8-7-9-21-19(16)23-11-5-3-4-6-12-23/h7-9,15,17-18H,2-6,10-14,20H2,1H3.
What are the key properties of 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde?
2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde has a molecular weight of 345.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(azepan-1-yl)-3-pyridinyl]-4-propylpiperazine-1-carbaldehyde is sourced from PubChem (CID 175884503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).