2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide

C28H33N3O2 — CID 176905240

IUPAC2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(C2=c3cccc4c3=C(CC2)CC4)CC1
InChIInChI=1S/C28H33N3O2/c1-30-14-16-31(17-15-30)21-9-11-25(33-2)23(18-21)27(32)29-28(12-13-28)24-10-8-20-7-6-19-4-3-5-22(24)26(19)20/h3-5,9,11,18H,6-8,10,12-17H2,1-2H3,(H,29,32)
InChIKeyZICMSZHKJLTPNV-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.45
Rot. Bonds5

About 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide

2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide (PubChem CID 176905240) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide
PubChem CID176905240
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(C2=c3cccc4c3=C(CC2)CC4)CC1
InChIInChI=1S/C28H33N3O2/c1-30-14-16-31(17-15-30)21-9-11-25(33-2)23(18-21)27(32)29-28(12-13-28)24-10-8-20-7-6-19-4-3-5-22(24)26(19)20/h3-5,9,11,18H,6-8,10,12-17H2,1-2H3,(H,29,32)
InChIKeyZICMSZHKJLTPNV-UHFFFAOYSA-N
XLogP2.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
2-methyl-5-(4-methyl-1,4-diazepan-1-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 176905271
5-chloro-2-methoxy-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788209
7-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 167947516
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
CID 40789040
2-(3-chlorophenyl)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 110668062

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide?
The IUPAC name of 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide (CID 176905240) is 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide.
What is the SMILES notation for 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide?
The canonical SMILES for 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide is COc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(C2=c3cccc4c3=C(CC2)CC4)CC1.
What is the InChIKey of 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide?
The InChIKey is ZICMSZHKJLTPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-30-14-16-31(17-15-30)21-9-11-25(33-2)23(18-21)27(32)29-28(12-13-28)24-10-8-20-7-6-19-4-3-5-22(24)26(19)20/h3-5,9,11,18H,6-8,10,12-17H2,1-2H3,(H,29,32).
What are the key properties of 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide?
2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide has a molecular weight of 443.59 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4-methylpiperazin-1-yl)-N-[1-(1,2,3,4-tetrahydroacenaphthylen-5-yl)cyclopropyl]benzamide is sourced from PubChem (CID 176905240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).