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

C14H29IN4O — CID 111001078

IUPACN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NC(C)C(C)C.I
InChIInChI=1S/C14H28N4O.HI/c1-5-15-14(18-11(4)10(2)3)17-9-8-16-13(19)12-6-7-12;/h10-12H,5-9H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyJJSRQOFSMSNTPH-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.73
Rot. Bonds7

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

N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111001078) has the molecular formula C14H29IN4O and a molecular weight of 396.32 g/mol. Its IUPAC name is N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111001078
Molecular FormulaC14H29IN4O
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC NameN-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NC(C)C(C)C.I
InChIInChI=1S/C14H28N4O.HI/c1-5-15-14(18-11(4)10(2)3)17-9-8-16-13(19)12-6-7-12;/h10-12H,5-9H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyJJSRQOFSMSNTPH-UHFFFAOYSA-N
XLogP1.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.73
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-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110943948
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110988228
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111000765
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928140
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111001310
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928219
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111001078) is N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CC1)NC(C)C(C)C.I.
What is the InChIKey of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is JJSRQOFSMSNTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O.HI/c1-5-15-14(18-11(4)10(2)3)17-9-8-16-13(19)12-6-7-12;/h10-12H,5-9H2,1-4H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 396.32 g/mol, XLogP of 1.73, 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]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).