N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide

C21H28N2O2 — CID 71919160

IUPACN-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)NCC1CC12CCCc1ccccc12
InChIInChI=1S/C21H28N2O2/c24-19(8-4-12-22-20(25)16-9-10-16)23-14-17-13-21(17)11-3-6-15-5-1-2-7-18(15)21/h1-2,5,7,16-17H,3-4,6,8-14H2,(H,22,25)(H,23,24)
InChIKeyMWODFQAYMZEYFE-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.70
Rot. Bonds7

About N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide

N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide (PubChem CID 71919160) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide
PubChem CID71919160
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide
SMILESO=C(CCCNC(=O)C1CC1)NCC1CC12CCCc1ccccc12
InChIInChI=1S/C21H28N2O2/c24-19(8-4-12-22-20(25)16-9-10-16)23-14-17-13-21(17)11-3-6-15-5-1-2-7-18(15)21/h1-2,5,7,16-17H,3-4,6,8-14H2,(H,22,25)(H,23,24)
InChIKeyMWODFQAYMZEYFE-UHFFFAOYSA-N
XLogP2.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methylcarbamoylamino]ethyl]cyclopropanecarboxamide
CID 97225874
3-(dimethylsulfamoyl)-N-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]propanamide
CID 98566487
1-cyclopropyl-3-[[(1'S,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]urea
CID 97050624
(3S)-3-(hydroxymethyl)-N-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]piperidine-1-carboxamide
CID 97225923
(4S)-N-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 124840840
1-[(3S)-2-oxopiperidin-3-yl]-3-[[(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]urea
CID 98850145
2'-(bromomethyl)spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclopropane]
CID 81351640
2-(1H-pyrazol-5-yl)-N-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]acetamide
CID 97222942
2-[1-(methylsulfonylmethyl)cyclopropyl]-N-[[(1'S,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]acetamide
CID 97051872
5-oxo-N-[[(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]-1,4-diazepane-1-carboxamide
CID 97083649
3-N-methyl-1-N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)piperidine-1,3-dicarboxamide
CID 71855559
1-(1-methyl-2-oxo-3-pyridinyl)-3-[[(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]urea
CID 97225811

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide (CID 71919160) is N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide is O=C(CCCNC(=O)C1CC1)NCC1CC12CCCc1ccccc12.
What is the InChIKey of N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide?
The InChIKey is MWODFQAYMZEYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-19(8-4-12-22-20(25)16-9-10-16)23-14-17-13-21(17)11-3-6-15-5-1-2-7-18(15)21/h1-2,5,7,16-17H,3-4,6,8-14H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide?
N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)butyl]cyclopropanecarboxamide is sourced from PubChem (CID 71919160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).