2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide

C33H45N5O2 — CID 21438211

IUPAC2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccc2cc3ccc(NC(=O)C(CC)N4CCCCCC4)cc3nc2c1)N1CCCCCC1
InChIInChI=1S/C33H45N5O2/c1-3-30(37-17-9-5-6-10-18-37)32(39)34-26-15-13-24-21-25-14-16-27(23-29(25)36-28(24)22-26)35-33(40)31(4-2)38-19-11-7-8-12-20-38/h13-16,21-23,30-31H,3-12,17-20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyGBDGZKKROGFYDJ-UHFFFAOYSA-N
MW543.76 g/mol
LogP6.57
Rot. Bonds8

About 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide

2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide (PubChem CID 21438211) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide
PubChem CID21438211
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccc2cc3ccc(NC(=O)C(CC)N4CCCCCC4)cc3nc2c1)N1CCCCCC1
InChIInChI=1S/C33H45N5O2/c1-3-30(37-17-9-5-6-10-18-37)32(39)34-26-15-13-24-21-25-14-16-27(23-29(25)36-28(24)22-26)35-33(40)31(4-2)38-19-11-7-8-12-20-38/h13-16,21-23,30-31H,3-12,17-20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyGBDGZKKROGFYDJ-UHFFFAOYSA-N
XLogP6.57
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[6-(2-chlorobutanoylamino)acridin-3-yl]butanamide
CID 21438228
N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
CID 82224699
N-(4-amino-2-methoxyphenyl)-2-piperidin-1-ylbutanamide
CID 82224747
2-(azocan-1-yl)butanoic acid
CID 43808973
N-(3-aminophenyl)-2-(4-ethylpiperazin-1-yl)butanamide
CID 82224678
4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
CID 2957775
(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7247950
N-(3-aminophenyl)-2-(2-methylpiperidin-1-yl)butanamide
CID 82224680
N-(2-methyl-1,3-benzoxazol-6-yl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 71991480
(2S)-N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-pyrrolidin-1-ylbutanamide
CID 124756311
3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
CID 24963056
bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
CID 88824310

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide?
The IUPAC name of 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide (CID 21438211) is 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide is CCC(C(=O)Nc1ccc2cc3ccc(NC(=O)C(CC)N4CCCCCC4)cc3nc2c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide?
The InChIKey is GBDGZKKROGFYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-3-30(37-17-9-5-6-10-18-37)32(39)34-26-15-13-24-21-25-14-16-27(23-29(25)36-28(24)22-26)35-33(40)31(4-2)38-19-11-7-8-12-20-38/h13-16,21-23,30-31H,3-12,17-20H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide?
2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide has a molecular weight of 543.76 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[6-[2-(azepan-1-yl)butanoylamino]acridin-3-yl]butanamide is sourced from PubChem (CID 21438211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).