[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea

C14H21N3O2 — CID 7158868

IUPAC[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea
SMILESCCC(=NNC(N)=O)[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C14H21N3O2/c1-4-12(13(5-2)16-17-14(15)18)10-6-8-11(19-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H3,15,17,18)/t12-/m0/s1
InChIKeyVHIYOUYFUXZOFU-LBPRGKRZSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds6

About [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea

[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea (PubChem CID 7158868) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea.

Molecular Properties

Compound Name[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea
PubChem CID7158868
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea
SMILESCCC(=NNC(N)=O)[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C14H21N3O2/c1-4-12(13(5-2)16-17-14(15)18)10-6-8-11(19-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H3,15,17,18)/t12-/m0/s1
InChIKeyVHIYOUYFUXZOFU-LBPRGKRZSA-N
XLogP2.62
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(4-methoxyphenyl)hexan-3-ylideneamino]urea
CID 6391011
[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea
CID 121013499
3-[2-(4-methoxyphenyl)butanoylamino]-3-methylbutanamide
CID 119051202
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
CID 120686644
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2-[2-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 120686583
2-[ethyl-[2-(4-methoxyphenyl)butanoyl]amino]acetic acid
CID 120686488
[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 137321016
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
cis-(1R,3S)-3-[2-(4-methoxyphenyl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120690555

Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea?
The IUPAC name of [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea (CID 7158868) is [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea.
What is the SMILES notation for [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea?
The canonical SMILES for [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea is CCC(=NNC(N)=O)[C@@H](CC)c1ccc(OC)cc1.
What is the InChIKey of [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea?
The InChIKey is VHIYOUYFUXZOFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-12(13(5-2)16-17-14(15)18)10-6-8-11(19-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H3,15,17,18)/t12-/m0/s1.
What are the key properties of [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea?
[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea has a molecular weight of 263.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea is sourced from PubChem (CID 7158868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).