2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide

C18H31N5O — CID 111383862

IUPAC2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCNc1ccccc1
InChIInChI=1S/C18H31N5O/c1-5-19-17(22-14-16(24)23-18(2,3)4)21-13-9-12-20-15-10-7-6-8-11-15/h6-8,10-11,20H,5,9,12-14H2,1-4H3,(H,23,24)(H2,19,21,22)
InChIKeyUOAYDFZDQVJTRU-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.96
Rot. Bonds8

About 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide

2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide (PubChem CID 111383862) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
PubChem CID111383862
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCNc1ccccc1
InChIInChI=1S/C18H31N5O/c1-5-19-17(22-14-16(24)23-18(2,3)4)21-13-9-12-20-15-10-7-6-8-11-15/h6-8,10-11,20H,5,9,12-14H2,1-4H3,(H,23,24)(H2,19,21,22)
InChIKeyUOAYDFZDQVJTRU-UHFFFAOYSA-N
XLogP1.96
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383766
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384299
N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111566646
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 109473614
N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385375
1-(3-anilinopropyl)-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111868451
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
N-tert-butyl-2-[[ethylamino-[(2-hydroxy-2,3-diphenylpropyl)amino]methylidene]amino]acetamide
CID 111518749

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide (CID 111383862) is 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCNc1ccccc1.
What is the InChIKey of 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide?
The InChIKey is UOAYDFZDQVJTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-5-19-17(22-14-16(24)23-18(2,3)4)21-13-9-12-20-15-10-7-6-8-11-15/h6-8,10-11,20H,5,9,12-14H2,1-4H3,(H,23,24)(H2,19,21,22).
What are the key properties of 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide?
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide has a molecular weight of 333.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111383862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).