N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide

C29H32N2O2 — CID 171821633

IUPACN-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
SMILESCC(C)(C)CC(=O)NCc1ccccc1C(=O)NC1(c2ccc3c4c(cccc24)CC3)CC1
InChIInChI=1S/C29H32N2O2/c1-28(2,3)17-25(32)30-18-21-7-4-5-9-22(21)27(33)31-29(15-16-29)24-14-13-20-12-11-19-8-6-10-23(24)26(19)20/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGKLPDQPFVJGDAN-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.41
Rot. Bonds6

About N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide

N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide (PubChem CID 171821633) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
PubChem CID171821633
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC NameN-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
SMILESCC(C)(C)CC(=O)NCc1ccccc1C(=O)NC1(c2ccc3c4c(cccc24)CC3)CC1
InChIInChI=1S/C29H32N2O2/c1-28(2,3)17-25(32)30-18-21-7-4-5-9-22(21)27(33)31-29(15-16-29)24-14-13-20-12-11-19-8-6-10-23(24)26(19)20/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGKLPDQPFVJGDAN-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The IUPAC name of N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide (CID 171821633) is N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide.
What is the SMILES notation for N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The canonical SMILES for N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide is CC(C)(C)CC(=O)NCc1ccccc1C(=O)NC1(c2ccc3c4c(cccc24)CC3)CC1.
What is the InChIKey of N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide?
The InChIKey is GKLPDQPFVJGDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-28(2,3)17-25(32)30-18-21-7-4-5-9-22(21)27(33)31-29(15-16-29)24-14-13-20-12-11-19-8-6-10-23(24)26(19)20/h4-10,13-14H,11-12,15-18H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide?
N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide has a molecular weight of 440.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide is sourced from PubChem (CID 171821633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).