1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea

C13H22N4O2 — CID 175075470

IUPAC1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea
SMILESCCC(C(C)OCc1ccccc1)N(N)C(=O)NN
InChIInChI=1S/C13H22N4O2/c1-3-12(17(15)13(18)16-14)10(2)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14-15H2,1-2H3,(H,16,18)
InChIKeyXVIXWWBNDGAMAC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.13
Rot. Bonds6

About 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea

1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea (PubChem CID 175075470) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea
PubChem CID175075470
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea
SMILESCCC(C(C)OCc1ccccc1)N(N)C(=O)NN
InChIInChI=1S/C13H22N4O2/c1-3-12(17(15)13(18)16-14)10(2)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14-15H2,1-2H3,(H,16,18)
InChIKeyXVIXWWBNDGAMAC-UHFFFAOYSA-N
XLogP1.13
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
2-phenylmethoxybutanoic acid
CID 11816388
benzyl 3,4-dimethylhexanoate
CID 123356915
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea?
The IUPAC name of 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea (CID 175075470) is 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea.
What is the SMILES notation for 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea?
The canonical SMILES for 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea is CCC(C(C)OCc1ccccc1)N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea?
The InChIKey is XVIXWWBNDGAMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-12(17(15)13(18)16-14)10(2)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14-15H2,1-2H3,(H,16,18).
What are the key properties of 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea?
1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea has a molecular weight of 266.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea is sourced from PubChem (CID 175075470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).