1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea

C14H23N3O — CID 95147782

IUPAC1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea
SMILESCC[C@@H](C)NC(=O)NCCCNc1ccccc1
InChIInChI=1S/C14H23N3O/c1-3-12(2)17-14(18)16-11-7-10-15-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
InChIKeyPEESPVBHPIXWIL-GFCCVEGCSA-N
MW249.36 g/mol
LogP2.59
Rot. Bonds7

About 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea

1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea (PubChem CID 95147782) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea
PubChem CID95147782
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea
SMILESCC[C@@H](C)NC(=O)NCCCNc1ccccc1
InChIInChI=1S/C14H23N3O/c1-3-12(2)17-14(18)16-11-7-10-15-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
InChIKeyPEESPVBHPIXWIL-GFCCVEGCSA-N
XLogP2.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-anilinoacetyl)amino]-N-butan-2-ylpropanamide
CID 61022348
3-(1-anilinopropan-2-ylcarbamoylamino)propanoic acid
CID 122018548
1-benzyl-3-butan-2-ylurea
CID 10512480
N-(3-anilinopropyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119867796
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
CID 54213846
4-amino-N-(3-anilinopropyl)pentanamide
CID 120565112
1-butan-2-yl-3-(phenoxymethyl)urea
CID 108888781
N-(3-anilinopropyl)nonanamide
CID 56586452
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
N-(3-anilinopropyl)-2-phenylacetamide
CID 102467435
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
N'-[(2S)-butan-2-yl]-N-(3-phenylpropyl)oxamide
CID 124506857

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea?
The IUPAC name of 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea (CID 95147782) is 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea.
What is the SMILES notation for 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea?
The canonical SMILES for 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea is CC[C@@H](C)NC(=O)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea?
The InChIKey is PEESPVBHPIXWIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-12(2)17-14(18)16-11-7-10-15-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H2,16,17,18)/t12-/m1/s1.
What are the key properties of 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea?
1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea has a molecular weight of 249.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea is sourced from PubChem (CID 95147782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).