4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide

C21H41N5O3 — CID 55768945

IUPAC4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NCC2CN(CC(C)C)CCO2)CC1
InChIInChI=1S/C21H41N5O3/c1-5-25(6-2)20(27)17-23-8-7-9-26(11-10-23)21(28)22-14-19-16-24(12-13-29-19)15-18(3)4/h18-19H,5-17H2,1-4H3,(H,22,28)
InChIKeyJGKKZDHGQSJBMS-UHFFFAOYSA-N
MW411.59 g/mol
LogP0.93
Rot. Bonds8

About 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide

4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 55768945) has the molecular formula C21H41N5O3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID55768945
Molecular FormulaC21H41N5O3
Molecular Weight411.59 g/mol
Exact Mass411.32
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NCC2CN(CC(C)C)CCO2)CC1
InChIInChI=1S/C21H41N5O3/c1-5-25(6-2)20(27)17-23-8-7-9-26(11-10-23)21(28)22-14-19-16-24(12-13-29-19)15-18(3)4/h18-19H,5-17H2,1-4H3,(H,22,28)
InChIKeyJGKKZDHGQSJBMS-UHFFFAOYSA-N
XLogP0.93
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(2-chlorophenyl)-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboxamide
CID 52502865
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119834444
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]cyclopropanecarboxamide
CID 95168375
N'-methyl-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 95571142
2-[4-[(4-methylmorpholin-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79083458
N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010180
2-[4-[(2S)-2-amino-4-methylpentanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844101
2-[methyl-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]amino]acetic acid
CID 119905834
1-(cyclohexylmethyl)-1-cyclopropyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]urea
CID 55912395
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55648984
N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111368736
(2S)-2-acetamido-3-methyl-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]butanamide
CID 35361579

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 55768945) is 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)NCC2CN(CC(C)C)CCO2)CC1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JGKKZDHGQSJBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3/c1-5-25(6-2)20(27)17-23-8-7-9-26(11-10-23)21(28)22-14-19-16-24(12-13-29-19)15-18(3)4/h18-19H,5-17H2,1-4H3,(H,22,28).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 411.59 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55768945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).