3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide

C14H21ClN4O2 — CID 102667236

IUPAC3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-2-6-18-13(20)5-7-17-9-11-4-3-10(8-12(11)15)14(16)19-21/h3-4,8,17,21H,2,5-7,9H2,1H3,(H2,16,19)(H,18,20)
InChIKeyDIOGJCMIQTWJML-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.44
Rot. Bonds8

About 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide

3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide (PubChem CID 102667236) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
PubChem CID102667236
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-2-6-18-13(20)5-7-17-9-11-4-3-10(8-12(11)15)14(16)19-21/h3-4,8,17,21H,2,5-7,9H2,1H3,(H2,16,19)(H,18,20)
InChIKeyDIOGJCMIQTWJML-UHFFFAOYSA-N
XLogP1.44
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide 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

4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-4-[[[3-(2-methoxyethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 102665027
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 76927606
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide?
The IUPAC name of 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide (CID 102667236) is 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide.
What is the SMILES notation for 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide?
The canonical SMILES for 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide is CCCNC(=O)CCNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide?
The InChIKey is DIOGJCMIQTWJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-2-6-18-13(20)5-7-17-9-11-4-3-10(8-12(11)15)14(16)19-21/h3-4,8,17,21H,2,5-7,9H2,1H3,(H2,16,19)(H,18,20).
What are the key properties of 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide?
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide is sourced from PubChem (CID 102667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).