N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide

C21H23N5O3 — CID 86987887

IUPACN-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C21H23N5O3/c1-15(27)24-18-6-7-20(29-2)19(11-18)25-21(28)23-12-16-4-3-5-17(10-16)13-26-9-8-22-14-26/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyNRLQSKYTJKZXMW-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.22
Rot. Bonds7

About N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide

N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide (PubChem CID 86987887) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
PubChem CID86987887
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C21H23N5O3/c1-15(27)24-18-6-7-20(29-2)19(11-18)25-21(28)23-12-16-4-3-5-17(10-16)13-26-9-8-22-14-26/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyNRLQSKYTJKZXMW-UHFFFAOYSA-N
XLogP3.22
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 86988568
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 86871548
1-(3-ethoxy-4-methoxyphenyl)-3-[[2-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 55793735
1-(4-methoxy-3-methylphenyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 87035704
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55472347
N-(5-acetamido-2-methoxyphenyl)imidazole-1-carboxamide
CID 81258005
N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide
CID 86994529
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 55747958
1-benzyl-3-(4-imidazol-1-yl-3-methoxyphenyl)urea
CID 24855667

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide (CID 86987887) is N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)NCc1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide?
The InChIKey is NRLQSKYTJKZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15(27)24-18-6-7-20(29-2)19(11-18)25-21(28)23-12-16-4-3-5-17(10-16)13-26-9-8-22-14-26/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide?
N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 86987887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).