2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C20H31N5O — CID 111365939

IUPAC2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C20H31N5O/c1-5-6-11-21-20(24-14-18(26)25(3)4)22-12-10-16-13-23-17-9-7-8-15(2)19(16)17/h7-9,13,23H,5-6,10-12,14H2,1-4H3,(H2,21,22,24)
InChIKeySBYFNTZBOBAUSJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.44
Rot. Bonds8

About 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365939) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365939
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C20H31N5O/c1-5-6-11-21-20(24-14-18(26)25(3)4)22-12-10-16-13-23-17-9-7-8-15(2)19(16)17/h7-9,13,23H,5-6,10-12,14H2,1-4H3,(H2,21,22,24)
InChIKeySBYFNTZBOBAUSJ-UHFFFAOYSA-N
XLogP2.44
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111907587
N,N-dimethyl-2-[[[2-(4-methyl-1H-indol-3-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111862975
2-[[(3-ethoxypropylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034206
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
2-[[(2-methoxyethylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036181
1-[[[ethylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572263
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050653
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178735
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[butylamino-[2-(3,5-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111649584
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111365939) is 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NCCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is SBYFNTZBOBAUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-5-6-11-21-20(24-14-18(26)25(3)4)22-12-10-16-13-23-17-9-7-8-15(2)19(16)17/h7-9,13,23H,5-6,10-12,14H2,1-4H3,(H2,21,22,24).
What are the key properties of 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 357.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[2-(4-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).