N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide

C25H35N3O4 — CID 13421014

IUPACN',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)C(CCC(=O)N(C)C)NC(=O)/C=C/c1oc2ccccc2c1C
InChIInChI=1S/C25H35N3O4/c1-6-16-28(17-7-2)25(31)20(12-15-24(30)27(4)5)26-23(29)14-13-21-18(3)19-10-8-9-11-22(19)32-21/h8-11,13-14,20H,6-7,12,15-17H2,1-5H3,(H,26,29)/b14-13+
InChIKeyFXIJHHSVVSFOPQ-BUHFOSPRSA-N
MW441.57 g/mol
LogP3.76
Rot. Bonds11

About N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide

N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide (PubChem CID 13421014) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide.

Molecular Properties

Compound NameN',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide
PubChem CID13421014
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)C(CCC(=O)N(C)C)NC(=O)/C=C/c1oc2ccccc2c1C
InChIInChI=1S/C25H35N3O4/c1-6-16-28(17-7-2)25(31)20(12-15-24(30)27(4)5)26-23(29)14-13-21-18(3)19-10-8-9-11-22(19)32-21/h8-11,13-14,20H,6-7,12,15-17H2,1-5H3,(H,26,29)/b14-13+
InChIKeyFXIJHHSVVSFOPQ-BUHFOSPRSA-N
XLogP3.76
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide?
The IUPAC name of N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide (CID 13421014) is N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide.
What is the SMILES notation for N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide?
The canonical SMILES for N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide is CCCN(CCC)C(=O)C(CCC(=O)N(C)C)NC(=O)/C=C/c1oc2ccccc2c1C.
What is the InChIKey of N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide?
The InChIKey is FXIJHHSVVSFOPQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-6-16-28(17-7-2)25(31)20(12-15-24(30)27(4)5)26-23(29)14-13-21-18(3)19-10-8-9-11-22(19)32-21/h8-11,13-14,20H,6-7,12,15-17H2,1-5H3,(H,26,29)/b14-13+.
What are the key properties of N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide?
N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide has a molecular weight of 441.57 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide is sourced from PubChem (CID 13421014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).