N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

C22H31N5O2S — CID 111349634

IUPACN-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-9-7-20-6-3-15-30-20)25-17-18-4-2-5-19(16-18)26-21(28)8-10-27-11-13-29-14-12-27/h2-6,15-16H,7-14,17H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyWYUCDVBXQOHQQN-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.32
Rot. Bonds9

About N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 111349634) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID111349634
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-9-7-20-6-3-15-30-20)25-17-18-4-2-5-19(16-18)26-21(28)8-10-27-11-13-29-14-12-27/h2-6,15-16H,7-14,17H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyWYUCDVBXQOHQQN-UHFFFAOYSA-N
XLogP2.32
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide 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-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111054322
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111957414
N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 109430290
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (CID 111349634) is N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is C/N=C(\NCCc1cccs1)NCc1cccc(NC(=O)CCN2CCOCC2)c1.
What is the InChIKey of N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is WYUCDVBXQOHQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-23-22(24-9-7-20-6-3-15-30-20)25-17-18-4-2-5-19(16-18)26-21(28)8-10-27-11-13-29-14-12-27/h2-6,15-16H,7-14,17H2,1H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 429.59 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 111349634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).