4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide

C18H27N5O4 — CID 38883974

IUPAC4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27N5O4/c1-3-21(4-2)17(24)14-20-10-7-11-22(13-12-20)18(25)19-15-8-5-6-9-16(15)23(26)27/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,19,25)
InChIKeyJSAKMXZXNQEWCW-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.00
Rot. Bonds6

About 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide

4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 38883974) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide
PubChem CID38883974
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27N5O4/c1-3-21(4-2)17(24)14-20-10-7-11-22(13-12-20)18(25)19-15-8-5-6-9-16(15)23(26)27/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,19,25)
InChIKeyJSAKMXZXNQEWCW-UHFFFAOYSA-N
XLogP2.00
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide
CID 78894118
N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
4-[2-(diethylamino)-2-oxoethyl]-N-(2-methoxy-3-pyridinyl)piperazine-1-carboxamide
CID 56817760
4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide
CID 86987417
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37107425
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
N,N-diethyl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 55831073
4-[2-(diethylamino)-2-oxoethyl]-N-(2,5-dimethylpyrazol-3-yl)piperazine-1-carboxamide
CID 60565258
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide (CID 38883974) is 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JSAKMXZXNQEWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-3-21(4-2)17(24)14-20-10-7-11-22(13-12-20)18(25)19-15-8-5-6-9-16(15)23(26)27/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,19,25).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide?
4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.00, 6 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-(2-nitrophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 38883974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).