N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide

C16H28N4O2 — CID 111842232

IUPACN-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
SMILESCCC(C)N/C(=N\CCCNC(C)=O)NCCc1ccco1
InChIInChI=1S/C16H28N4O2/c1-4-13(2)20-16(18-10-6-9-17-14(3)21)19-11-8-15-7-5-12-22-15/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,21)(H2,18,19,20)
InChIKeyQGSLEEVLLQHDPH-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.68
Rot. Bonds9

About N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide

N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide (PubChem CID 111842232) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
PubChem CID111842232
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
SMILESCCC(C)N/C(=N\CCCNC(C)=O)NCCc1ccco1
InChIInChI=1S/C16H28N4O2/c1-4-13(2)20-16(18-10-6-9-17-14(3)21)19-11-8-15-7-5-12-22-15/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,21)(H2,18,19,20)
InChIKeyQGSLEEVLLQHDPH-UHFFFAOYSA-N
XLogP1.68
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.68
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'}

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Related Compounds

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
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
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111842235
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide?
The IUPAC name of N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide (CID 111842232) is N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide is CCC(C)N/C(=N\CCCNC(C)=O)NCCc1ccco1.
What is the InChIKey of N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide?
The InChIKey is QGSLEEVLLQHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-13(2)20-16(18-10-6-9-17-14(3)21)19-11-8-15-7-5-12-22-15/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,21)(H2,18,19,20).
What are the key properties of N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide?
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide has a molecular weight of 308.43 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide is sourced from PubChem (CID 111842232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).