N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide

C16H31N5O2 — CID 111009577

IUPACN-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C16H31N5O2/c1-5-17-16(19-11-10-18-15(23)13-8-9-13)20(4)12-14(22)21(6-2)7-3/h13H,5-12H2,1-4H3,(H,17,19)(H,18,23)
InChIKeyXXWKKITZBKJGHW-UHFFFAOYSA-N
MW325.46 g/mol
LogP0.28
Rot. Bonds9

About N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide

N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111009577) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
PubChem CID111009577
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC NameN-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C16H31N5O2/c1-5-17-16(19-11-10-18-15(23)13-8-9-13)20(4)12-14(22)21(6-2)7-3/h13H,5-12H2,1-4H3,(H,17,19)(H,18,23)
InChIKeyXXWKKITZBKJGHW-UHFFFAOYSA-N
XLogP0.28
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010397
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111030513
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
N,N-diethyl-2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111009417
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111009397
N,N-diethyl-2-[[N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010056

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (CID 111009577) is N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCNC(=O)C1CC1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is XXWKKITZBKJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-5-17-16(19-11-10-18-15(23)13-8-9-13)20(4)12-14(22)21(6-2)7-3/h13H,5-12H2,1-4H3,(H,17,19)(H,18,23).
What are the key properties of N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 325.46 g/mol, XLogP of 0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).