2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol

C35H55N5O3 — CID 145498835

IUPAC2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol
SMILESCCCC/C=C(\C(NCCCc1cccnc1CCCNC=O)C1CC1)N(C)CC(=O)NCC.CCc1ccc(O)cc1
InChIInChI=1S/C27H45N5O2.C8H10O/c1-4-6-7-14-25(32(3)20-26(34)29-5-2)27(23-15-16-23)31-19-9-12-22-11-8-18-30-24(22)13-10-17-28-21-33;1-2-7-3-5-8(9)6-4-7/h8,11,14,18,21,23,27,31H,4-7,9-10,12-13,15-17,19-20H2,1-3H3,(H,28,33)(H,29,34);3-6,9H,2H2,1H3/b25-14+;
InChIKeyJPSHTBWDBGBCMT-WJKHLOCDSA-N
MW593.86 g/mol
LogP5.16
Rot. Bonds20

About 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol

2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol (PubChem CID 145498835) has the molecular formula C35H55N5O3 and a molecular weight of 593.86 g/mol. Its IUPAC name is 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol.

Molecular Properties

Compound Name2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol
PubChem CID145498835
Molecular FormulaC35H55N5O3
Molecular Weight593.86 g/mol
Exact Mass593.43
IUPAC Name2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol
SMILESCCCC/C=C(\C(NCCCc1cccnc1CCCNC=O)C1CC1)N(C)CC(=O)NCC.CCc1ccc(O)cc1
InChIInChI=1S/C27H45N5O2.C8H10O/c1-4-6-7-14-25(32(3)20-26(34)29-5-2)27(23-15-16-23)31-19-9-12-22-11-8-18-30-24(22)13-10-17-28-21-33;1-2-7-3-5-8(9)6-4-7/h8,11,14,18,21,23,27,31H,4-7,9-10,12-13,15-17,19-20H2,1-3H3,(H,28,33)(H,29,34);3-6,9H,2H2,1H3/b25-14+;
InChIKeyJPSHTBWDBGBCMT-WJKHLOCDSA-N
XLogP5.16
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol?
The IUPAC name of 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol (CID 145498835) is 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol.
What is the SMILES notation for 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol?
The canonical SMILES for 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol is CCCC/C=C(\C(NCCCc1cccnc1CCCNC=O)C1CC1)N(C)CC(=O)NCC.CCc1ccc(O)cc1.
What is the InChIKey of 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol?
The InChIKey is JPSHTBWDBGBCMT-WJKHLOCDSA-N. The full InChI is InChI=1S/C27H45N5O2.C8H10O/c1-4-6-7-14-25(32(3)20-26(34)29-5-2)27(23-15-16-23)31-19-9-12-22-11-8-18-30-24(22)13-10-17-28-21-33;1-2-7-3-5-8(9)6-4-7/h8,11,14,18,21,23,27,31H,4-7,9-10,12-13,15-17,19-20H2,1-3H3,(H,28,33)(H,29,34);3-6,9H,2H2,1H3/b25-14+;.
What are the key properties of 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol?
2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol has a molecular weight of 593.86 g/mol, XLogP of 5.16, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol is sourced from PubChem (CID 145498835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).