N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C14H31IN4O — CID 111002228

IUPACN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC(C)C(C)C.I
InChIInChI=1S/C14H30N4O.HI/c1-7-15-14(18-12(6)10(2)3)17-9-8-16-13(19)11(4)5;/h10-12H,7-9H2,1-6H3,(H,16,19)(H2,15,17,18);1H
InChIKeyOXGRQJVPGDNDRO-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.98
Rot. Bonds7

About N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111002228) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111002228
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC NameN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC(C)C(C)C.I
InChIInChI=1S/C14H30N4O.HI/c1-7-15-14(18-12(6)10(2)3)17-9-8-16-13(19)11(4)5;/h10-12H,7-9H2,1-6H3,(H,16,19)(H2,15,17,18);1H
InChIKeyOXGRQJVPGDNDRO-UHFFFAOYSA-N
XLogP1.98
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111001078
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319745
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111001310
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111000715
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111002828
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000938
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111002228) is N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC(C)C(C)C.I.
What is the InChIKey of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is OXGRQJVPGDNDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-7-15-14(18-12(6)10(2)3)17-9-8-16-13(19)11(4)5;/h10-12H,7-9H2,1-6H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111002228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).