N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C17H29IN4O2 — CID 111842235

IUPACN-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCC(C)N/C(=N/CCc1ccco1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C17H28N4O2.HI/c1-3-13(2)21-17(19-9-8-15-5-4-12-23-15)20-11-10-18-16(22)14-6-7-14;/h4-5,12-14H,3,6-11H2,1-2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyYPSVEJPYIDJYIJ-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.30
Rot. Bonds9

About N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111842235) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111842235
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCC(C)N/C(=N/CCc1ccco1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C17H28N4O2.HI/c1-3-13(2)21-17(19-9-8-15-5-4-12-23-15)20-11-10-18-16(22)14-6-7-14;/h4-5,12-14H,3,6-11H2,1-2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyYPSVEJPYIDJYIJ-UHFFFAOYSA-N
XLogP2.30
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110943948
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111841317
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111842235) is N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCC(C)N/C(=N/CCc1ccco1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is YPSVEJPYIDJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-3-13(2)21-17(19-9-8-15-5-4-12-23-15)20-11-10-18-16(22)14-6-7-14;/h4-5,12-14H,3,6-11H2,1-2H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111842235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).