N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide

C22H32N4OS — CID 111704074

IUPACN-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C22H32N4OS/c1-5-17(4)26-21(27)19-9-7-18(8-10-19)14-25-22(23-6-2)24-13-16(3)20-11-12-28-15-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeySHKMIPOCHGEWGA-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.14
Rot. Bonds9

About N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide

N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide (PubChem CID 111704074) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
PubChem CID111704074
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C22H32N4OS/c1-5-17(4)26-21(27)19-9-7-18(8-10-19)14-25-22(23-6-2)24-13-16(3)20-11-12-28-15-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeySHKMIPOCHGEWGA-UHFFFAOYSA-N
XLogP4.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.14
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

N-butan-2-yl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111703289
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703796
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
CID 111928681
N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111704864

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide (CID 111704074) is N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCC(C)c1ccsc1.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide?
The InChIKey is SHKMIPOCHGEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-5-17(4)26-21(27)19-9-7-18(8-10-19)14-25-22(23-6-2)24-13-16(3)20-11-12-28-15-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide?
N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide has a molecular weight of 400.59 g/mol, XLogP of 4.14, 9 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-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).