N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide

C22H25N5O2 — CID 86994529

IUPACN-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)NCc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-3-21(28)25-19-9-4-16(2)20(12-19)26-22(29)24-13-17-5-7-18(8-6-17)14-27-11-10-23-15-27/h4-12,15H,3,13-14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyZIPQIALHJKYRAT-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.91
Rot. Bonds7

About N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide

N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide (PubChem CID 86994529) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide
PubChem CID86994529
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)NCc2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-3-21(28)25-19-9-4-16(2)20(12-19)26-22(29)24-13-17-5-7-18(8-6-17)14-27-11-10-23-15-27/h4-12,15H,3,13-14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyZIPQIALHJKYRAT-UHFFFAOYSA-N
XLogP3.91
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 86933282
N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
CID 86987887
1-(5-fluoro-2-methylphenyl)-3-(1-imidazol-1-ylbutan-2-yl)urea
CID 118790076
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570
2-(2,5-dimethylphenoxy)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426607
N-[2-[4-(imidazol-1-ylmethyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 155945580
2-(1-hydroxycyclopentyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 111430641
(2R)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 94029530
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 34906914

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide?
The IUPAC name of N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide (CID 86994529) is N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide.
What is the SMILES notation for N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide?
The canonical SMILES for N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)c(NC(=O)NCc2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide?
The InChIKey is ZIPQIALHJKYRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-21(28)25-19-9-4-16(2)20(12-19)26-22(29)24-13-17-5-7-18(8-6-17)14-27-11-10-23-15-27/h4-12,15H,3,13-14H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide?
N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide has a molecular weight of 391.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide is sourced from PubChem (CID 86994529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).