1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea

C19H31N3O5 — CID 170099393

IUPAC1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H](O)[C@H](O)CN2CC[C@H]2[C@H](C)OC)cc1
InChIInChI=1S/C19H31N3O5/c1-13(26-3)16-9-10-22(16)12-18(24)17(23)11-21(2)19(25)20-14-5-7-15(27-4)8-6-14/h5-8,13,16-18,23-24H,9-12H2,1-4H3,(H,20,25)/t13-,16-,17-,18+/m0/s1
InChIKeyXVEZGYCGHQBCMH-XDKFSHSGSA-N
MW381.47 g/mol
LogP0.99
Rot. Bonds9

About 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea

1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 170099393) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID170099393
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H](O)[C@H](O)CN2CC[C@H]2[C@H](C)OC)cc1
InChIInChI=1S/C19H31N3O5/c1-13(26-3)16-9-10-22(16)12-18(24)17(23)11-21(2)19(25)20-14-5-7-15(27-4)8-6-14/h5-8,13,16-18,23-24H,9-12H2,1-4H3,(H,20,25)/t13-,16-,17-,18+/m0/s1
InChIKeyXVEZGYCGHQBCMH-XDKFSHSGSA-N
XLogP0.99
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
1-(2-amino-3-methoxypropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 63765403
3-(4-methoxyphenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629798
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
2-[cyclohexyl(2-hydroxypropyl)amino]-N-(4-methoxyphenyl)acetamide
CID 110923589
1-(3-aminopropyl)-1-cyclopropyl-3-(4-methoxyphenyl)urea
CID 43319501
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
CID 142437144
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
CID 70037358

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea (CID 170099393) is 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H](O)[C@H](O)CN2CC[C@H]2[C@H](C)OC)cc1.
What is the InChIKey of 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is XVEZGYCGHQBCMH-XDKFSHSGSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-13(26-3)16-9-10-22(16)12-18(24)17(23)11-21(2)19(25)20-14-5-7-15(27-4)8-6-14/h5-8,13,16-18,23-24H,9-12H2,1-4H3,(H,20,25)/t13-,16-,17-,18+/m0/s1.
What are the key properties of 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea?
1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 381.47 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 170099393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).