N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

C22H38N4O3 — CID 111693032

IUPACN-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(NC(=O)CCC)cc1)NCC
InChIInChI=1S/C22H38N4O3/c1-4-7-14-28-16-17-29-15-13-24-22(23-6-3)25-18-19-9-11-20(12-10-19)26-21(27)8-5-2/h9-12H,4-8,13-18H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyLWFGEXXRTGUULP-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.31
Rot. Bonds15

About N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111693032) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111693032
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC NameN-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(NC(=O)CCC)cc1)NCC
InChIInChI=1S/C22H38N4O3/c1-4-7-14-28-16-17-29-15-13-24-22(23-6-3)25-18-19-9-11-20(12-10-19)26-21(27)8-5-2/h9-12H,4-8,13-18H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyLWFGEXXRTGUULP-UHFFFAOYSA-N
XLogP3.31
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111239841
N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111399338
N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110965358
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
N-[4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111237363
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111693244
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (CID 111693032) is N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is CCCCOCCOCCN/C(=N/Cc1ccc(NC(=O)CCC)cc1)NCC.
What is the InChIKey of N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is LWFGEXXRTGUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-4-7-14-28-16-17-29-15-13-24-22(23-6-3)25-18-19-9-11-20(12-10-19)26-21(27)8-5-2/h9-12H,4-8,13-18H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 406.57 g/mol, XLogP of 3.31, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111693032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).