N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

C22H31N5O3S — CID 111284159

IUPACN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H31N5O3S/c1-23-22(26-16-21(28)24-14-17-5-7-18(29-2)8-6-17)25-15-19(20-4-3-13-31-20)27-9-11-30-12-10-27/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyWHBACUNGNBOVDE-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.61
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide

N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (PubChem CID 111284159) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
PubChem CID111284159
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H31N5O3S/c1-23-22(26-16-21(28)24-14-17-5-7-18(29-2)8-6-17)25-15-19(20-4-3-13-31-20)27-9-11-30-12-10-27/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyWHBACUNGNBOVDE-UHFFFAOYSA-N
XLogP1.61
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111284264
2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111284188
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111502277
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283610
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
2-(4-methoxyphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 17014749
4-methoxy-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 30335533

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide (CID 111284159) is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is C/N=C(/NCC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is WHBACUNGNBOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-23-22(26-16-21(28)24-14-17-5-7-18(29-2)8-6-17)25-15-19(20-4-3-13-31-20)27-9-11-30-12-10-27/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 445.59 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111284159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).