3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea

C24H33Cl2N3O3 — CID 54649239

IUPAC3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea
SMILESCO[C@@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO
InChIInChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1
InChIKeyREZGKQRSIIUNQT-BSRJHKFKSA-N
MW482.45 g/mol
LogP4.99
Rot. Bonds11

About 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea

3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea (PubChem CID 54649239) has the molecular formula C24H33Cl2N3O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea
PubChem CID54649239
Molecular FormulaC24H33Cl2N3O3
Molecular Weight482.45 g/mol
Exact Mass481.19
IUPAC Name3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea
SMILESCO[C@@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO
InChIInChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1
InChIKeyREZGKQRSIIUNQT-BSRJHKFKSA-N
XLogP4.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea (CID 54649239) is 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea is CO[C@@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea?
The InChIKey is REZGKQRSIIUNQT-BSRJHKFKSA-N. The full InChI is InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea?
3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea has a molecular weight of 482.45 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea is sourced from PubChem (CID 54649239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).