N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide

C21H25N5O4 — CID 87953602

IUPACN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(=O)NCc2ccco2)c1)C(=O)N(C)C#N
InChIInChI=1S/C21H25N5O4/c1-14(2)10-18(20(28)26(3)13-22)25-19(27)15-6-4-7-16(11-15)24-21(29)23-12-17-8-5-9-30-17/h4-9,11,14,18H,10,12H2,1-3H3,(H,25,27)(H2,23,24,29)
InChIKeyGMKPPBIJAAURIO-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.69
Rot. Bonds8

About N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide (PubChem CID 87953602) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
PubChem CID87953602
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(=O)NCc2ccco2)c1)C(=O)N(C)C#N
InChIInChI=1S/C21H25N5O4/c1-14(2)10-18(20(28)26(3)13-22)25-19(27)15-6-4-7-16(11-15)24-21(29)23-12-17-8-5-9-30-17/h4-9,11,14,18H,10,12H2,1-3H3,(H,25,27)(H2,23,24,29)
InChIKeyGMKPPBIJAAURIO-UHFFFAOYSA-N
XLogP2.69
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
(2R)-2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363496
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-3,4-dimethylbenzamide
CID 110351242
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
CID 54138121
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833526
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
3-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 60547044
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351272
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 110351238

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide (CID 87953602) is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide is CC(C)CC(NC(=O)c1cccc(NC(=O)NCc2ccco2)c1)C(=O)N(C)C#N.
What is the InChIKey of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide?
The InChIKey is GMKPPBIJAAURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14(2)10-18(20(28)26(3)13-22)25-19(27)15-6-4-7-16(11-15)24-21(29)23-12-17-8-5-9-30-17/h4-9,11,14,18H,10,12H2,1-3H3,(H,25,27)(H2,23,24,29).
What are the key properties of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide?
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide has a molecular weight of 411.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide is sourced from PubChem (CID 87953602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).