N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

C21H35N5O2 — CID 111009653

IUPACN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N(C)CC(=O)N(CC)CC)c1
InChIInChI=1S/C21H35N5O2/c1-6-11-19(27)24-18-13-10-12-17(14-18)15-23-21(22-7-2)25(5)16-20(28)26(8-3)9-4/h10,12-14H,6-9,11,15-16H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyNYAHCADPRTYGDN-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.69
Rot. Bonds10

About N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111009653) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111009653
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N(C)CC(=O)N(CC)CC)c1
InChIInChI=1S/C21H35N5O2/c1-6-11-19(27)24-18-13-10-12-17(14-18)15-23-21(22-7-2)25(5)16-20(28)26(8-3)9-4/h10,12-14H,6-9,11,15-16H2,1-5H3,(H,22,23)(H,24,27)
InChIKeyNYAHCADPRTYGDN-UHFFFAOYSA-N
XLogP2.69
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111010263
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111009579
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061656
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111306975
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (CID 111009653) is N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)N(C)CC(=O)N(CC)CC)c1.
What is the InChIKey of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is NYAHCADPRTYGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-6-11-19(27)24-18-13-10-12-17(14-18)15-23-21(22-7-2)25(5)16-20(28)26(8-3)9-4/h10,12-14H,6-9,11,15-16H2,1-5H3,(H,22,23)(H,24,27).
What are the key properties of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 389.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111009653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).