1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea

C24H34FN5O2 — CID 46138517

IUPAC1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Nc2cccc(F)c2)C(C)C(C)C)c1
InChIInChI=1S/C24H34FN5O2/c1-7-26-23(31)27-21-11-12-22(29(5)6)18(13-21)15-30(17(4)16(2)3)24(32)28-20-10-8-9-19(25)14-20/h8-14,16-17H,7,15H2,1-6H3,(H,28,32)(H2,26,27,31)
InChIKeyJMHJGAGNVSJCGE-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.11
Rot. Bonds8

About 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea

1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea (PubChem CID 46138517) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
PubChem CID46138517
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Nc2cccc(F)c2)C(C)C(C)C)c1
InChIInChI=1S/C24H34FN5O2/c1-7-26-23(31)27-21-11-12-22(29(5)6)18(13-21)15-30(17(4)16(2)3)24(32)28-20-10-8-9-19(25)14-20/h8-14,16-17H,7,15H2,1-6H3,(H,28,32)(H2,26,27,31)
InChIKeyJMHJGAGNVSJCGE-UHFFFAOYSA-N
XLogP5.11
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129082
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
N-butan-2-yl-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]propanamide
CID 24718395
2-(dimethylamino)-N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]benzamide
CID 42747819
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42816411

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea (CID 46138517) is 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea is CCNC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Nc2cccc(F)c2)C(C)C(C)C)c1.
What is the InChIKey of 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea?
The InChIKey is JMHJGAGNVSJCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-7-26-23(31)27-21-11-12-22(29(5)6)18(13-21)15-30(17(4)16(2)3)24(32)28-20-10-8-9-19(25)14-20/h8-14,16-17H,7,15H2,1-6H3,(H,28,32)(H2,26,27,31).
What are the key properties of 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea?
1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea has a molecular weight of 443.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 46138517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).