2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide

C14H21ClN4O2 — CID 102667428

IUPAC2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-8(2)18-14(20)9(3)17-7-11-5-4-10(6-12(11)15)13(16)19-21/h4-6,8-9,17,21H,7H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyYUMZDUBKDBNWBD-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.44
Rot. Bonds6

About 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide

2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide (PubChem CID 102667428) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
PubChem CID102667428
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-8(2)18-14(20)9(3)17-7-11-5-4-10(6-12(11)15)13(16)19-21/h4-6,8-9,17,21H,7H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyYUMZDUBKDBNWBD-UHFFFAOYSA-N
XLogP1.44
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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': '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 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-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

2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
CID 103110690
2-[(2-chloro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 106863106
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 102665012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide (CID 102667428) is 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide?
The InChIKey is YUMZDUBKDBNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-8(2)18-14(20)9(3)17-7-11-5-4-10(6-12(11)15)13(16)19-21/h4-6,8-9,17,21H,7H2,1-3H3,(H2,16,19)(H,18,20).
What are the key properties of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide?
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 102667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).