1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea

C18H28N2O3 — CID 97086994

IUPAC1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
SMILESC[C@H](CCO)NC(=O)NCCCO[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H28N2O3/c1-14(10-12-21)20-18(22)19-11-5-13-23-17-9-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,14,17,21H,4-5,7,9-13H2,1H3,(H2,19,20,22)/t14-,17+/m1/s1
InChIKeyNXHYJCRKKTYMQI-PBHICJAKSA-N
MW320.43 g/mol
LogP2.54
Rot. Bonds8

About 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea

1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea (PubChem CID 97086994) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea.

Molecular Properties

Compound Name1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
PubChem CID97086994
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
SMILESC[C@H](CCO)NC(=O)NCCCO[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H28N2O3/c1-14(10-12-21)20-18(22)19-11-5-13-23-17-9-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,14,17,21H,4-5,7,9-13H2,1H3,(H2,19,20,22)/t14-,17+/m1/s1
InChIKeyNXHYJCRKKTYMQI-PBHICJAKSA-N
XLogP2.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.54
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-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
2-methyl-3-(methylamino)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]propanamide
CID 119787357
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
2-methyl-1-propan-2-yl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111792021
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
2-(2-methoxyethoxy)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378094
4-amino-3-methoxy-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]butanamide
CID 120592406
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673678
4-(hydroxymethyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidine-1-carboxamide
CID 111173783
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
4-methoxy-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidine-4-carboxamide;hydrochloride
CID 119787364
2-(oxan-4-yl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide
CID 119032738

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea?
The IUPAC name of 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea (CID 97086994) is 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea.
What is the SMILES notation for 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea?
The canonical SMILES for 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea is C[C@H](CCO)NC(=O)NCCCO[C@H]1CCCc2ccccc21.
What is the InChIKey of 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea?
The InChIKey is NXHYJCRKKTYMQI-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(10-12-21)20-18(22)19-11-5-13-23-17-9-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,14,17,21H,4-5,7,9-13H2,1H3,(H2,19,20,22)/t14-,17+/m1/s1.
What are the key properties of 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea?
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea is sourced from PubChem (CID 97086994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).