4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine

C31H46N4O4S — CID 67038776

IUPAC4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCCCCNC(=O)N(CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C31H46N4O4S/c1-2-3-19-32-31(36)35(24-26-7-5-4-6-8-26)28-17-20-34(21-18-28)23-27-11-15-30(16-12-27)39-29-13-9-25(10-14-29)22-33-40(37)38/h9-16,26,28,33H,2-8,17-24H2,1H3,(H,32,36)(H,37,38)
InChIKeyDWMCTIOXZSWBDQ-UHFFFAOYSA-N
MW570.80 g/mol
LogP6.06
Rot. Bonds13

About 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine

4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine (PubChem CID 67038776) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
PubChem CID67038776
Molecular FormulaC31H46N4O4S
Molecular Weight570.80 g/mol
Exact Mass570.32
IUPAC Name4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
SMILESCCCCNC(=O)N(CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C31H46N4O4S/c1-2-3-19-32-31(36)35(24-26-7-5-4-6-8-26)28-17-20-34(21-18-28)23-27-11-15-30(16-12-27)39-29-13-9-25(10-14-29)22-33-40(37)38/h9-16,26,28,33H,2-8,17-24H2,1H3,(H,32,36)(H,37,38)
InChIKeyDWMCTIOXZSWBDQ-UHFFFAOYSA-N
XLogP6.06
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67037970
4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 91400892
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine
CID 67037858
4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 67038519
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619

Frequently Asked Questions

What is the IUPAC name of 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The IUPAC name of 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine (CID 67038776) is 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine is CCCCNC(=O)N(CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(CNS(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
The InChIKey is DWMCTIOXZSWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S/c1-2-3-19-32-31(36)35(24-26-7-5-4-6-8-26)28-17-20-34(21-18-28)23-27-11-15-30(16-12-27)39-29-13-9-25(10-14-29)22-33-40(37)38/h9-16,26,28,33H,2-8,17-24H2,1H3,(H,32,36)(H,37,38).
What are the key properties of 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine?
4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine has a molecular weight of 570.80 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 67038776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).