1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea

C30H35N3O2 — CID 141100697

IUPAC1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccccc1)C1CCN(Cc2ccc3c(c2)Cc2ccccc2O3)CC1
InChIInChI=1S/C30H35N3O2/c1-2-3-17-33(30(34)31-26-10-5-4-6-11-26)27-15-18-32(19-16-27)22-23-13-14-29-25(20-23)21-24-9-7-8-12-28(24)35-29/h4-14,20,27H,2-3,15-19,21-22H2,1H3,(H,31,34)
InChIKeyHZVYGSLKBXECKF-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.68
Rot. Bonds7

About 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea

1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 141100697) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea
PubChem CID141100697
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccccc1)C1CCN(Cc2ccc3c(c2)Cc2ccccc2O3)CC1
InChIInChI=1S/C30H35N3O2/c1-2-3-17-33(30(34)31-26-10-5-4-6-11-26)27-15-18-32(19-16-27)22-23-13-14-29-25(20-23)21-24-9-7-8-12-28(24)35-29/h4-14,20,27H,2-3,15-19,21-22H2,1H3,(H,31,34)
InChIKeyHZVYGSLKBXECKF-UHFFFAOYSA-N
XLogP6.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204
1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038778
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea;dihydrochloride
CID 67037912
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038036
3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride
CID 67038653
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-3-ylurea;dihydrochloride
CID 67038138
1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038377
1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037861
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea (CID 141100697) is 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccccc1)C1CCN(Cc2ccc3c(c2)Cc2ccccc2O3)CC1.
What is the InChIKey of 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is HZVYGSLKBXECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-2-3-17-33(30(34)31-26-10-5-4-6-11-26)27-15-18-32(19-16-27)22-23-13-14-29-25(20-23)21-24-9-7-8-12-28(24)35-29/h4-14,20,27H,2-3,15-19,21-22H2,1H3,(H,31,34).
What are the key properties of 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea?
1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 469.63 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenyl-1-[1-(9H-xanthen-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 141100697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).