1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea

C22H38FN5O — CID 55912295

IUPAC1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCN(CCCCNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H38FN5O/c1-4-26-14-16-27(17-15-26)12-6-5-11-24-22(29)28(18-13-25(2)3)19-20-7-9-21(23)10-8-20/h7-10H,4-6,11-19H2,1-3H3,(H,24,29)
InChIKeyZCOLTPYAPJGXDE-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.32
Rot. Bonds11

About 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea

1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 55912295) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
PubChem CID55912295
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCN(CCCCNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H38FN5O/c1-4-26-14-16-27(17-15-26)12-6-5-11-24-22(29)28(18-13-25(2)3)19-20-7-9-21(23)10-8-20/h7-10H,4-6,11-19H2,1-3H3,(H,24,29)
InChIKeyZCOLTPYAPJGXDE-UHFFFAOYSA-N
XLogP2.32
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912033
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea
CID 52710608
3-(2-cyclopentylethyl)-1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912931
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
4-[3-(dimethylamino)propyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113106114
3-(dimethylamino)-N-[3-(4-ethylpiperazin-1-yl)propyl]propanamide
CID 110442446
1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea (CID 55912295) is 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea is CCN1CCN(CCCCNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is ZCOLTPYAPJGXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O/c1-4-26-14-16-27(17-15-26)12-6-5-11-24-22(29)28(18-13-25(2)3)19-20-7-9-21(23)10-8-20/h7-10H,4-6,11-19H2,1-3H3,(H,24,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea?
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 407.58 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 55912295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).