(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide

C24H28N4O3 — CID 146609635

IUPAC(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide
SMILESCNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1CCCC=O
InChIInChI=1S/C24H28N4O3/c1-16-20(19-8-6-9-21(25)23(19)31-16)15-28(3)22(30)11-10-17-13-18(7-4-5-12-29)24(26-2)27-14-17/h6,8-14H,4-5,7,15,25H2,1-3H3,(H,26,27)/b11-10+
InChIKeyQLVPTMHPQAMCGH-ZHACJKMWSA-N
MW420.51 g/mol
LogP3.95
Rot. Bonds9

About (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide

(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide (PubChem CID 146609635) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide
PubChem CID146609635
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide
SMILESCNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1CCCC=O
InChIInChI=1S/C24H28N4O3/c1-16-20(19-8-6-9-21(25)23(19)31-16)15-28(3)22(30)11-10-17-13-18(7-4-5-12-29)24(26-2)27-14-17/h6,8-14H,4-5,7,15,25H2,1-3H3,(H,26,27)/b11-10+
InChIKeyQLVPTMHPQAMCGH-ZHACJKMWSA-N
XLogP3.95
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-[5-[(2-hydroxy-3-oxopropyl)amino]-6-(methylamino)-3-pyridinyl]-N-methylprop-2-enamide
CID 146610364
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571796
3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 91234982
2-amino-4-[2-amino-5-[(E)-3-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl-methylamino]-3-hydroxyprop-1-enyl]-3-pyridinyl]butanal
CID 167276077
(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide
CID 142942558
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571752
3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 175869613
(E)-N-methyl-3-[(7R)-7-(methylamino)-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 166542066
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
CID 66780861
(E)-N-[[7-(4-cyanophenoxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571884

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide (CID 146609635) is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide is CNc1ncc(/C=C/C(=O)N(C)Cc2c(C)oc3c(N)cccc23)cc1CCCC=O.
What is the InChIKey of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is QLVPTMHPQAMCGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-20(19-8-6-9-21(25)23(19)31-16)15-28(3)22(30)11-10-17-13-18(7-4-5-12-29)24(26-2)27-14-17/h6,8-14H,4-5,7,15,25H2,1-3H3,(H,26,27)/b11-10+.
What are the key properties of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[6-(methylamino)-5-(4-oxobutyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146609635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).