1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea

C16H26N4O2 — CID 97060602

IUPAC1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea
SMILESCN(C)[C@@H]1CCC[C@H](NC(=O)NCCOc2cccnc2)C1
InChIInChI=1S/C16H26N4O2/c1-20(2)14-6-3-5-13(11-14)19-16(21)18-9-10-22-15-7-4-8-17-12-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3,(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyQXZWOXDBDRDGKF-UONOGXRCSA-N
MW306.41 g/mol
LogP1.63
Rot. Bonds6

About 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea

1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea (PubChem CID 97060602) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea
PubChem CID97060602
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea
SMILESCN(C)[C@@H]1CCC[C@H](NC(=O)NCCOc2cccnc2)C1
InChIInChI=1S/C16H26N4O2/c1-20(2)14-6-3-5-13(11-14)19-16(21)18-9-10-22-15-7-4-8-17-12-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3,(H2,18,19,21)/t13-,14+/m0/s1
InChIKeyQXZWOXDBDRDGKF-UONOGXRCSA-N
XLogP1.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)azepane-1-carboxamide
CID 126448105
1-cyclopropyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111335956
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
2-(dimethylamino)-N-(3-pyridin-3-yloxypropyl)propanamide
CID 119060315
1-cyclopropyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972938
2-(1-hydroxycyclopentyl)-N-(2-pyridin-3-yloxyethyl)acetamide
CID 111538743
2-(cyclobutylmethyl)-1-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802945
2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007291
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
1-[(1S,3R)-3-(dimethylamino)cyclopentyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 97159323
2-(1-hydroxycyclohexyl)-N-(2-pyridin-3-yloxyethyl)acetamide
CID 111538742
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea?
The IUPAC name of 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea (CID 97060602) is 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea.
What is the SMILES notation for 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea?
The canonical SMILES for 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea is CN(C)[C@@H]1CCC[C@H](NC(=O)NCCOc2cccnc2)C1.
What is the InChIKey of 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea?
The InChIKey is QXZWOXDBDRDGKF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-20(2)14-6-3-5-13(11-14)19-16(21)18-9-10-22-15-7-4-8-17-12-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3,(H2,18,19,21)/t13-,14+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea?
1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea has a molecular weight of 306.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-pyridin-3-yloxyethyl)urea is sourced from PubChem (CID 97060602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).