1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea

C18H31N3O2 — CID 52500656

IUPAC1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea
SMILESCCOCCCCNC(=O)NC[C@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-4-23-13-9-8-12-19-18(22)20-14-17(15(2)3)21-16-10-6-5-7-11-16/h5-7,10-11,15,17,21H,4,8-9,12-14H2,1-3H3,(H2,19,20,22)/t17-/m0/s1
InChIKeyVVYDHWCNUBRQFM-KRWDZBQOSA-N
MW321.47 g/mol
LogP3.24
Rot. Bonds11

About 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea

1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea (PubChem CID 52500656) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea
PubChem CID52500656
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea
SMILESCCOCCCCNC(=O)NC[C@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C18H31N3O2/c1-4-23-13-9-8-12-19-18(22)20-14-17(15(2)3)21-16-10-6-5-7-11-16/h5-7,10-11,15,17,21H,4,8-9,12-14H2,1-3H3,(H2,19,20,22)/t17-/m0/s1
InChIKeyVVYDHWCNUBRQFM-KRWDZBQOSA-N
XLogP3.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.24
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-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea
CID 86998985
2-(2-anilino-3-methylbutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895621
1-(2-ethoxyethyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937061
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194
N-(12-ethoxydodecyl)aniline
CID 54545171
N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948
1-(3-ethoxypropyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897476
1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305
1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] benzoate
CID 7515099
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea?
The IUPAC name of 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea (CID 52500656) is 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea.
What is the SMILES notation for 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea?
The canonical SMILES for 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea is CCOCCCCNC(=O)NC[C@H](Nc1ccccc1)C(C)C.
What is the InChIKey of 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea?
The InChIKey is VVYDHWCNUBRQFM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-23-13-9-8-12-19-18(22)20-14-17(15(2)3)21-16-10-6-5-7-11-16/h5-7,10-11,15,17,21H,4,8-9,12-14H2,1-3H3,(H2,19,20,22)/t17-/m0/s1.
What are the key properties of 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea?
1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea has a molecular weight of 321.47 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-anilino-3-methylbutyl]-3-(4-ethoxybutyl)urea is sourced from PubChem (CID 52500656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).