1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea

C21H29N3O3S — CID 86943303

IUPAC1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
SMILESCOc1cccc(CC(C)NC(=O)NCC(c2cccs2)N2CCOCC2)c1
InChIInChI=1S/C21H29N3O3S/c1-16(13-17-5-3-6-18(14-17)26-2)23-21(25)22-15-19(20-7-4-12-28-20)24-8-10-27-11-9-24/h3-7,12,14,16,19H,8-11,13,15H2,1-2H3,(H2,22,23,25)
InChIKeyDBKCTQZUOWSECW-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.06
Rot. Bonds8

About 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea

1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea (PubChem CID 86943303) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
PubChem CID86943303
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
SMILESCOc1cccc(CC(C)NC(=O)NCC(c2cccs2)N2CCOCC2)c1
InChIInChI=1S/C21H29N3O3S/c1-16(13-17-5-3-6-18(14-17)26-2)23-21(25)22-15-19(20-7-4-12-28-20)24-8-10-27-11-9-24/h3-7,12,14,16,19H,8-11,13,15H2,1-2H3,(H2,22,23,25)
InChIKeyDBKCTQZUOWSECW-UHFFFAOYSA-N
XLogP3.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methoxyphenyl)propan-2-yl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
CID 86943137
3-methoxy-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984959
2-(3-methoxyphenoxy)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]acetamide
CID 30834421
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111502277
4-methoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 30335533
2,6-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 16831434
2-(4-methoxyphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 17014749
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43005262
3,4,5-trimethoxy-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 9094127
N-[(3-methoxyphenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932478
3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
N-[(2-methoxyphenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)oxamide
CID 16831449

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea (CID 86943303) is 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea is COc1cccc(CC(C)NC(=O)NCC(c2cccs2)N2CCOCC2)c1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is DBKCTQZUOWSECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16(13-17-5-3-6-18(14-17)26-2)23-21(25)22-15-19(20-7-4-12-28-20)24-8-10-27-11-9-24/h3-7,12,14,16,19H,8-11,13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 403.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)propan-2-yl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 86943303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).