4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine

C30H43N4O5S- — CID 91400892

IUPAC4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCOCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C30H44N4O5S/c1-38-20-19-34(30(35)31-21-24-5-3-2-4-6-24)27-15-17-33(18-16-27)23-26-9-13-29(14-10-26)39-28-11-7-25(8-12-28)22-32-40(36)37/h7-14,24,27,32H,2-6,15-23H2,1H3,(H,31,35)(H,36,37)/p-1
InChIKeyNGTDJIKTTYKBBE-UHFFFAOYSA-M
MW571.76 g/mol
LogP4.57
Rot. Bonds13

About 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine

4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine (PubChem CID 91400892) has the molecular formula C30H43N4O5S- and a molecular weight of 571.76 g/mol. Its IUPAC name is 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
PubChem CID91400892
Molecular FormulaC30H43N4O5S-
Molecular Weight571.76 g/mol
Exact Mass571.30
IUPAC Name4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCOCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C30H44N4O5S/c1-38-20-19-34(30(35)31-21-24-5-3-2-4-6-24)27-15-17-33(18-16-27)23-26-9-13-29(14-10-26)39-28-11-7-25(8-12-28)22-32-40(36)37/h7-14,24,27,32H,2-6,15-23H2,1H3,(H,31,35)(H,36,37)/p-1
InChIKeyNGTDJIKTTYKBBE-UHFFFAOYSA-M
XLogP4.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine with MolForge

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Related Compounds

3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
CID 67038312
4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67038776
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67037970
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 67038254
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
CID 67038323
1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The IUPAC name of 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine (CID 91400892) is 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine is COCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The InChIKey is NGTDJIKTTYKBBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H44N4O5S/c1-38-20-19-34(30(35)31-21-24-5-3-2-4-6-24)27-15-17-33(18-16-27)23-26-9-13-29(14-10-26)39-28-11-7-25(8-12-28)22-32-40(36)37/h7-14,24,27,32H,2-6,15-23H2,1H3,(H,31,35)(H,36,37)/p-1.
What are the key properties of 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine?
4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine has a molecular weight of 571.76 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 91400892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).