N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide

C25H24N4O3 — CID 4542304

IUPACN-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H24N4O3/c1-2-13-28(25(31)27-22-11-6-10-21(15-22)16-26)19-24(30)29(18-23-12-7-14-32-23)17-20-8-4-3-5-9-20/h2-12,14-15H,1,13,17-19H2,(H,27,31)
InChIKeyNIVCZDYKDNFRNJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.40
Rot. Bonds9

About N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide

N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4542304) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
PubChem CID4542304
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H24N4O3/c1-2-13-28(25(31)27-22-11-6-10-21(15-22)16-26)19-24(30)29(18-23-12-7-14-32-23)17-20-8-4-3-5-9-20/h2-12,14-15H,1,13,17-19H2,(H,27,31)
InChIKeyNIVCZDYKDNFRNJ-UHFFFAOYSA-N
XLogP4.40
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 3928097
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 5183118
2-[(3-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3876308
N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4620328
N-benzyl-N-(furan-2-ylmethyl)-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
CID 3634552
N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3893513
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 4611642
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768102
2-[(2-bromophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 5038779
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3548188

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide (CID 4542304) is N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NIVCZDYKDNFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-13-28(25(31)27-22-11-6-10-21(15-22)16-26)19-24(30)29(18-23-12-7-14-32-23)17-20-8-4-3-5-9-20/h2-12,14-15H,1,13,17-19H2,(H,27,31).
What are the key properties of N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide?
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 428.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4542304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).