1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea

C17H29N3O2 — CID 97068850

IUPAC1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
SMILESCOCCNc1ccccc1CNC(=O)N[C@H](C)C(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-13(17(2,3)4)20-16(21)19-12-14-8-6-7-9-15(14)18-10-11-22-5/h6-9,13,18H,10-12H2,1-5H3,(H2,19,20,21)/t13-/m1/s1
InChIKeyVGGMUJOARPCONB-CYBMUJFWSA-N
MW307.44 g/mol
LogP2.98
Rot. Bonds7

About 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea

1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea (PubChem CID 97068850) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
PubChem CID97068850
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
SMILESCOCCNc1ccccc1CNC(=O)N[C@H](C)C(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-13(17(2,3)4)20-16(21)19-12-14-8-6-7-9-15(14)18-10-11-22-5/h6-9,13,18H,10-12H2,1-5H3,(H2,19,20,21)/t13-/m1/s1
InChIKeyVGGMUJOARPCONB-CYBMUJFWSA-N
XLogP2.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068849
4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020245
2-[2-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 104829175
N-[[2-(2-methoxyethylamino)phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120704967
2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide
CID 71916980
5-cyano-N-[[2-(2-methoxyethylamino)phenyl]methyl]pyridine-2-carboxamide
CID 71968822
tert-butyl N-[[2-(3-methylbutylamino)phenyl]methyl]carbamate
CID 107247162
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
N-[2-[2-(2-methoxyethyl)anilino]ethyl]acetamide
CID 107530128
N-[(2-chlorophenyl)methyl]-N'-(2-methoxyethyl)-2,2-dimethylpropanediamide
CID 108959459
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954401
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methylpentan-3-yl)urea
CID 47072879

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea?
The IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea (CID 97068850) is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea is COCCNc1ccccc1CNC(=O)N[C@H](C)C(C)(C)C.
What is the InChIKey of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea?
The InChIKey is VGGMUJOARPCONB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(17(2,3)4)20-16(21)19-12-14-8-6-7-9-15(14)18-10-11-22-5/h6-9,13,18H,10-12H2,1-5H3,(H2,19,20,21)/t13-/m1/s1.
What are the key properties of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea?
1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea has a molecular weight of 307.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea is sourced from PubChem (CID 97068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).