N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea

C22H34ClF2N3O2 — CID 170580930

IUPACN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea
SMILESCCCCCCN(C)C(=O)NC.O=CNC(c1c(F)ccc(Cl)c1F)C1CCCC1
InChIInChI=1S/C13H14ClF2NO.C9H20N2O/c14-9-5-6-10(15)11(12(9)16)13(17-7-18)8-3-1-2-4-8;1-4-5-6-7-8-11(3)9(12)10-2/h5-8,13H,1-4H2,(H,17,18);4-8H2,1-3H3,(H,10,12)
InChIKeySQCSVVBNTSSDNF-UHFFFAOYSA-N
MW445.98 g/mol
LogP5.43
Rot. Bonds9

About N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea

N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea (PubChem CID 170580930) has the molecular formula C22H34ClF2N3O2 and a molecular weight of 445.98 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea
PubChem CID170580930
Molecular FormulaC22H34ClF2N3O2
Molecular Weight445.98 g/mol
Exact Mass445.23
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea
SMILESCCCCCCN(C)C(=O)NC.O=CNC(c1c(F)ccc(Cl)c1F)C1CCCC1
InChIInChI=1S/C13H14ClF2NO.C9H20N2O/c14-9-5-6-10(15)11(12(9)16)13(17-7-18)8-3-1-2-4-8;1-4-5-6-7-8-11(3)9(12)10-2/h5-8,13H,1-4H2,(H,17,18);4-8H2,1-3H3,(H,10,12)
InChIKeySQCSVVBNTSSDNF-UHFFFAOYSA-N
XLogP5.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.98
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide
CID 170579084
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170578853
acetamide;N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170580687
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide
CID 170579094
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide;formonitrile
CID 170580331
tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 170579961
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide
CID 170578816
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122000936
2-(cyclopentylamino)-N-methyl-N-pentylacetamide
CID 60847426

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea (CID 170580930) is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea is CCCCCCN(C)C(=O)NC.O=CNC(c1c(F)ccc(Cl)c1F)C1CCCC1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea?
The InChIKey is SQCSVVBNTSSDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO.C9H20N2O/c14-9-5-6-10(15)11(12(9)16)13(17-7-18)8-3-1-2-4-8;1-4-5-6-7-8-11(3)9(12)10-2/h5-8,13H,1-4H2,(H,17,18);4-8H2,1-3H3,(H,10,12).
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea?
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea has a molecular weight of 445.98 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea is sourced from PubChem (CID 170580930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).