1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea

C21H35N3O3 — CID 3044556

IUPAC1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C21H35N3O3/c1-21(2,3)22-14-18(25)15-27-19-12-10-17(11-13-19)24(4)20(26)23-16-8-6-5-7-9-16/h10-13,16,18,22,25H,5-9,14-15H2,1-4H3,(H,23,26)
InChIKeyAAUDSGBTGJQGHQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.29
Rot. Bonds7

About 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea

1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea (PubChem CID 3044556) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea
PubChem CID3044556
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C21H35N3O3/c1-21(2,3)22-14-18(25)15-27-19-12-10-17(11-13-19)24(4)20(26)23-16-8-6-5-7-9-16/h10-13,16,18,22,25H,5-9,14-15H2,1-4H3,(H,23,26)
InChIKeyAAUDSGBTGJQGHQ-UHFFFAOYSA-N
XLogP3.29
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
CID 102207671
1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
CID 3032075
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
1-[4-(aminomethyl)phenyl]-3-cyclobutyl-1-methylurea
CID 116658108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea (CID 3044556) is 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea is CN(C(=O)NC1CCCCC1)c1ccc(OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea?
The InChIKey is AAUDSGBTGJQGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-21(2,3)22-14-18(25)15-27-19-12-10-17(11-13-19)24(4)20(26)23-16-8-6-5-7-9-16/h10-13,16,18,22,25H,5-9,14-15H2,1-4H3,(H,23,26).
What are the key properties of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea?
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea has a molecular weight of 377.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 3044556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).