3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea

C17H25Cl2N3O4 — CID 172750824

IUPAC3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea
SMILESCC(NC(=O)N(O)[C@@H]1CCCCN1C)c1cccc(OCCl)c1OCCl
InChIInChI=1S/C17H25Cl2N3O4/c1-12(13-6-5-7-14(25-10-18)16(13)26-11-19)20-17(23)22(24)15-8-3-4-9-21(15)2/h5-7,12,15,24H,3-4,8-11H2,1-2H3,(H,20,23)/t12?,15-/m1/s1
InChIKeyKISCEQUTSFVOMK-WPZCJLIBSA-N
MW406.31 g/mol
LogP3.74
Rot. Bonds7

About 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea

3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea (PubChem CID 172750824) has the molecular formula C17H25Cl2N3O4 and a molecular weight of 406.31 g/mol. Its IUPAC name is 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea.

Molecular Properties

Compound Name3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea
PubChem CID172750824
Molecular FormulaC17H25Cl2N3O4
Molecular Weight406.31 g/mol
Exact Mass405.12
IUPAC Name3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea
SMILESCC(NC(=O)N(O)[C@@H]1CCCCN1C)c1cccc(OCCl)c1OCCl
InChIInChI=1S/C17H25Cl2N3O4/c1-12(13-6-5-7-14(25-10-18)16(13)26-11-19)20-17(23)22(24)15-8-3-4-9-21(15)2/h5-7,12,15,24H,3-4,8-11H2,1-2H3,(H,20,23)/t12?,15-/m1/s1
InChIKeyKISCEQUTSFVOMK-WPZCJLIBSA-N
XLogP3.74
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
CID 172745026
3-methoxy-1-[1-(4-methoxynaphthalen-1-yl)ethyl]-1-[(2S)-1-methylpiperidin-2-yl]urea
CID 172737581
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
CID 70653329
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653331
3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea
CID 118354097
3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
CID 172687963
1-cyclopropyl-1-ethyl-3-[1-(2-phenoxyphenyl)ethyl]urea
CID 86881053
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
N-[1-(2-chlorophenyl)ethyl]-2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]acetamide
CID 60503652
1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
CID 70653571
1-[(2,6-dichlorophenyl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 100621527

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea?
The IUPAC name of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea (CID 172750824) is 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea.
What is the SMILES notation for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea?
The canonical SMILES for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea is CC(NC(=O)N(O)[C@@H]1CCCCN1C)c1cccc(OCCl)c1OCCl.
What is the InChIKey of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea?
The InChIKey is KISCEQUTSFVOMK-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H25Cl2N3O4/c1-12(13-6-5-7-14(25-10-18)16(13)26-11-19)20-17(23)22(24)15-8-3-4-9-21(15)2/h5-7,12,15,24H,3-4,8-11H2,1-2H3,(H,20,23)/t12?,15-/m1/s1.
What are the key properties of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea?
3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea has a molecular weight of 406.31 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea is sourced from PubChem (CID 172750824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).