N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide

C25H29ClN2O2 — CID 154875797

IUPACN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
SMILESCC1(C(=O)NC2CC(CNC(=O)CCl)(c3ccccc3)C2)CCCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c1-24(13-7-9-18-8-5-6-12-21(18)24)23(30)28-20-14-25(15-20,17-27-22(29)16-26)19-10-3-2-4-11-19/h2-6,8,10-12,20H,7,9,13-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyMNVYCVVMNMAEGF-UHFFFAOYSA-N
MW424.97 g/mol
LogP3.85
Rot. Bonds6

About N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide

N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide (PubChem CID 154875797) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
PubChem CID154875797
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC NameN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
SMILESCC1(C(=O)NC2CC(CNC(=O)CCl)(c3ccccc3)C2)CCCc2ccccc21
InChIInChI=1S/C25H29ClN2O2/c1-24(13-7-9-18-8-5-6-12-21(18)24)23(30)28-20-14-25(15-20,17-27-22(29)16-26)19-10-3-2-4-11-19/h2-6,8,10-12,20H,7,9,13-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyMNVYCVVMNMAEGF-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-pyrrolidin-3-yl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 119449830
1-methyl-N-[3-(methylamino)propyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 119429829
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154875703
2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242345
N-(7-ethyl-2-bicyclo[3.3.1]nonanyl)-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 122691815
1-methyl-N-(3-methylpiperidin-4-yl)-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 120557540
2-chloro-N-[[1-(4-chlorophenyl)cyclobutyl]methyl]acetamide
CID 166404207
N-[(3-acetamidophenyl)methyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 51132935
(4-hydroxypiperidin-1-yl)-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methanone
CID 110921317
2-[3-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 119224830
(1R)-N-hydroxy-1-methyl-2,3-dihydroindene-1-carboxamide
CID 129027598
2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119226811

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide?
The IUPAC name of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide (CID 154875797) is N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide?
The canonical SMILES for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide is CC1(C(=O)NC2CC(CNC(=O)CCl)(c3ccccc3)C2)CCCc2ccccc21.
What is the InChIKey of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide?
The InChIKey is MNVYCVVMNMAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-24(13-7-9-18-8-5-6-12-21(18)24)23(30)28-20-14-25(15-20,17-27-22(29)16-26)19-10-3-2-4-11-19/h2-6,8,10-12,20H,7,9,13-17H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide?
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide has a molecular weight of 424.97 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 154875797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).