N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide

C20H28N4OS — CID 111893905

IUPACN-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCc2sccc2C)cc1
InChIInChI=1S/C20H28N4OS/c1-4-6-19(25)24-17-9-7-16(8-10-17)13-22-20(21-5-2)23-14-18-15(3)11-12-26-18/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyMPRZCZRQYCNOFW-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide

N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111893905) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
PubChem CID111893905
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCc2sccc2C)cc1
InChIInChI=1S/C20H28N4OS/c1-4-6-19(25)24-17-9-7-16(8-10-17)13-22-20(21-5-2)23-14-18-15(3)11-12-26-18/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyMPRZCZRQYCNOFW-UHFFFAOYSA-N
XLogP4.05
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.05
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

methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785
N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111892758
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110965358
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide (CID 111893905) is N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NCc2sccc2C)cc1.
What is the InChIKey of N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is MPRZCZRQYCNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-6-19(25)24-17-9-7-16(8-10-17)13-22-20(21-5-2)23-14-18-15(3)11-12-26-18/h7-12H,4-6,13-14H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 372.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111893905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).