N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide

C21H33N5O2 — CID 111928681

IUPACN-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(=O)N1CCCC1
InChIInChI=1S/C21H33N5O2/c1-4-16(3)25-20(28)18-10-8-17(9-11-18)14-23-21(22-5-2)24-15-19(27)26-12-6-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)(H2,22,23,24)
InChIKeyQNRUSINEGYDYFW-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.89
Rot. Bonds8

About N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide

N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 111928681) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
PubChem CID111928681
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(=O)N1CCCC1
InChIInChI=1S/C21H33N5O2/c1-4-16(3)25-20(28)18-10-8-17(9-11-18)14-23-21(22-5-2)24-15-19(27)26-12-6-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)(H2,22,23,24)
InChIKeyQNRUSINEGYDYFW-UHFFFAOYSA-N
XLogP1.89
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.89
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928586
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928800
N-butan-2-yl-4-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111611001
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929271
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929052
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929547
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929270
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929604

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide (CID 111928681) is N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(=O)N1CCCC1.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is QNRUSINEGYDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-4-16(3)25-20(28)18-10-8-17(9-11-18)14-23-21(22-5-2)24-15-19(27)26-12-6-7-13-26/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)(H2,22,23,24).
What are the key properties of N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide?
N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 387.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111928681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).