1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea

C27H39N3O2 — CID 141100619

IUPAC1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H39N3O2/c1-5-6-18-30(26(31)28-27(2,3)4)23-16-19-29(20-17-23)21-22-12-14-25(15-13-22)32-24-10-8-7-9-11-24/h7-15,23H,5-6,16-21H2,1-4H3,(H,28,31)
InChIKeyWUPTZVDYVVWREN-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.05
Rot. Bonds8

About 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea

1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 141100619) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID141100619
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H39N3O2/c1-5-6-18-30(26(31)28-27(2,3)4)23-16-19-29(20-17-23)21-22-12-14-25(15-13-22)32-24-10-8-7-9-11-24/h7-15,23H,5-6,16-21H2,1-4H3,(H,28,31)
InChIKeyWUPTZVDYVVWREN-UHFFFAOYSA-N
XLogP6.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854
4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67037970
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038377
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
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride
CID 67038138
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea (CID 141100619) is 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea is CCCCN(C(=O)NC(C)(C)C)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is WUPTZVDYVVWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-5-6-18-30(26(31)28-27(2,3)4)23-16-19-29(20-17-23)21-22-12-14-25(15-13-22)32-24-10-8-7-9-11-24/h7-15,23H,5-6,16-21H2,1-4H3,(H,28,31).
What are the key properties of 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea?
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 437.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 141100619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).