N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C29H24N4O2 — CID 170070351

IUPACN-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(-c2cncc(NCc3ccccc3)c2)c1
InChIInChI=1S/C29H24N4O2/c1-20-26-12-5-6-13-27(26)29(35)33(20)19-28(34)32-24-11-7-10-22(14-24)23-15-25(18-30-17-23)31-16-21-8-3-2-4-9-21/h2-15,17-18,31H,1,16,19H2,(H,32,34)
InChIKeyIHFZCVUOTUMQSI-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.43
Rot. Bonds7

About N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 170070351) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID170070351
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC NameN-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(-c2cncc(NCc3ccccc3)c2)c1
InChIInChI=1S/C29H24N4O2/c1-20-26-12-5-6-13-27(26)29(35)33(20)19-28(34)32-24-11-7-10-22(14-24)23-15-25(18-30-17-23)31-16-21-8-3-2-4-9-21/h2-15,17-18,31H,1,16,19H2,(H,32,34)
InChIKeyIHFZCVUOTUMQSI-UHFFFAOYSA-N
XLogP5.43
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]acetamide
CID 166907955
N-[4-(benzylamino)-3-chlorophenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 47084897
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 17492143
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-(2-phenylethylamino)phenyl]acetamide
CID 75455406
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
N-[(4-acetamidophenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18154251
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethenylphenyl)acetamide
CID 2232863
N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide
CID 55950302
2-(1,3-dioxoisoindol-2-yl)-N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 122284265
2-(1,3-dioxoisoindol-2-yl)-N-[3-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 122284914
N-[4-(ethylsulfonylamino)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55960851

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 170070351) is N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(-c2cncc(NCc3ccccc3)c2)c1.
What is the InChIKey of N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is IHFZCVUOTUMQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-20-26-12-5-6-13-27(26)29(35)33(20)19-28(34)32-24-11-7-10-22(14-24)23-15-25(18-30-17-23)31-16-21-8-3-2-4-9-21/h2-15,17-18,31H,1,16,19H2,(H,32,34).
What are the key properties of N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 460.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(benzylamino)-3-pyridinyl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 170070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).