N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide

C25H33N3O2 — CID 166381252

IUPACN-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
SMILESCN1CCN(CCOc2ccccc2NC(=O)C2CCCc3ccccc3C2)CC1
InChIInChI=1S/C25H33N3O2/c1-27-13-15-28(16-14-27)17-18-30-24-12-5-4-11-23(24)26-25(29)22-10-6-9-20-7-2-3-8-21(20)19-22/h2-5,7-8,11-12,22H,6,9-10,13-19H2,1H3,(H,26,29)
InChIKeyKHSSNCDDIVVGJH-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.45
Rot. Bonds6

About N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide

N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide (PubChem CID 166381252) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
PubChem CID166381252
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
SMILESCN1CCN(CCOc2ccccc2NC(=O)C2CCCc3ccccc3C2)CC1
InChIInChI=1S/C25H33N3O2/c1-27-13-15-28(16-14-27)17-18-30-24-12-5-4-11-23(24)26-25(29)22-10-6-9-20-7-2-3-8-21(20)19-22/h2-5,7-8,11-12,22H,6,9-10,13-19H2,1H3,(H,26,29)
InChIKeyKHSSNCDDIVVGJH-UHFFFAOYSA-N
XLogP3.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide with MolForge

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Related Compounds

N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thiophene-3-carboxamide
CID 56782304
N-[2-(2-morpholin-4-ylethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 121241056
2,2-difluoro-2-(1-hydroxycyclopentyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetamide
CID 154756269
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-naphthalen-2-ylpropanamide
CID 71878336
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-propoxyphenyl)acetamide
CID 24585994
1-methyl-4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine
CID 58817389
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1-benzyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 43919718
(3R)-1-benzyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 93490668

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide (CID 166381252) is N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide is CN1CCN(CCOc2ccccc2NC(=O)C2CCCc3ccccc3C2)CC1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The InChIKey is KHSSNCDDIVVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-27-13-15-28(16-14-27)17-18-30-24-12-5-4-11-23(24)26-25(29)22-10-6-9-20-7-2-3-8-21(20)19-22/h2-5,7-8,11-12,22H,6,9-10,13-19H2,1H3,(H,26,29).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide is sourced from PubChem (CID 166381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).