4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

C26H37N3O4S — CID 66998639

IUPAC4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(CNCC3CCCCC3)c3ccccc23)S(=O)O)CC1
InChIInChI=1S/C26H37N3O4S/c1-2-33-26(30)28-16-14-22(15-17-28)29(34(31)32)25-13-12-21(23-10-6-7-11-24(23)25)19-27-18-20-8-4-3-5-9-20/h6-7,10-13,20,22,27H,2-5,8-9,14-19H2,1H3,(H,31,32)
InChIKeyPKRNDJRUBDNAFS-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.07
Rot. Bonds8

About 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (PubChem CID 66998639) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
PubChem CID66998639
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(CNCC3CCCCC3)c3ccccc23)S(=O)O)CC1
InChIInChI=1S/C26H37N3O4S/c1-2-33-26(30)28-16-14-22(15-17-28)29(34(31)32)25-13-12-21(23-10-6-7-11-24(23)25)19-27-18-20-8-4-3-5-9-20/h6-7,10-13,20,22,27H,2-5,8-9,14-19H2,1H3,(H,31,32)
InChIKeyPKRNDJRUBDNAFS-UHFFFAOYSA-N
XLogP5.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
CID 66998542
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
CID 66997439
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698
4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998557
4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
CID 66998708
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
ethyl 4-[3-(2-ethoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 31844266
2-[(cyclohexylmethylamino)methyl]benzamide
CID 43371551
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-[2-(4-cyclohexylphenyl)acetyl]piperazine-1-carboxylate
CID 110803487
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The IUPAC name of 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (CID 66998639) is 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.
What is the SMILES notation for 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The canonical SMILES for 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is CCOC(=O)N1CCC(N(c2ccc(CNCC3CCCCC3)c3ccccc23)S(=O)O)CC1.
What is the InChIKey of 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The InChIKey is PKRNDJRUBDNAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-2-33-26(30)28-16-14-22(15-17-28)29(34(31)32)25-13-12-21(23-10-6-7-11-24(23)25)19-27-18-20-8-4-3-5-9-20/h6-7,10-13,20,22,27H,2-5,8-9,14-19H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine has a molecular weight of 487.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is sourced from PubChem (CID 66998639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).