2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate

C22H31N5O5 — CID 87953171

IUPAC2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)OCCN2CCOCC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C22H31N5O5/c1-16(2)14-19(21(29)26(3)15-23)25-20(28)17-4-6-18(7-5-17)24-22(30)32-13-10-27-8-11-31-12-9-27/h4-7,16,19H,8-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyPQYXWZFZZBWPNS-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.65
Rot. Bonds9

About 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate

2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 87953171) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID87953171
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)OCCN2CCOCC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C22H31N5O5/c1-16(2)14-19(21(29)26(3)15-23)25-20(28)17-4-6-18(7-5-17)24-22(30)32-13-10-27-8-11-31-12-9-27/h4-7,16,19H,8-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyPQYXWZFZZBWPNS-UHFFFAOYSA-N
XLogP1.65
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
4-chloro-N-[4-methyl-1-(1-morpholin-4-ylpropan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 55715611
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate (CID 87953171) is 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate is CC(C)CC(NC(=O)c1ccc(NC(=O)OCCN2CCOCC2)cc1)C(=O)N(C)C#N.
What is the InChIKey of 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is PQYXWZFZZBWPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-16(2)14-19(21(29)26(3)15-23)25-20(28)17-4-6-18(7-5-17)24-22(30)32-13-10-27-8-11-31-12-9-27/h4-7,16,19H,8-14H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate?
2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 87953171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).