2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide

C25H41N5O2 — CID 110047892

IUPAC2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCC2C(CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H41N5O2/c1-4-32-17-9-14-26-25(27-18-24(31)28(2)3)30-16-13-23-22(20-30)12-8-15-29(23)19-21-10-6-5-7-11-21/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27)
InChIKeyLCEHCBBQQZAKSO-UHFFFAOYSA-N
MW443.64 g/mol
LogP2.43
Rot. Bonds9

About 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047892) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047892
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCC2C(CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H41N5O2/c1-4-32-17-9-14-26-25(27-18-24(31)28(2)3)30-16-13-23-22(20-30)12-8-15-29(23)19-21-10-6-5-7-11-21/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27)
InChIKeyLCEHCBBQQZAKSO-UHFFFAOYSA-N
XLogP2.43
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111166263
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043672
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048664
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110047892) is 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCC2C(CCCN2Cc2ccccc2)C1.
What is the InChIKey of 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LCEHCBBQQZAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-4-32-17-9-14-26-25(27-18-24(31)28(2)3)30-16-13-23-22(20-30)12-8-15-29(23)19-21-10-6-5-7-11-21/h5-7,10-11,22-23H,4,8-9,12-20H2,1-3H3,(H,26,27).
What are the key properties of 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 443.64 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).