2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide

C14H21ClN4O2 — CID 103110690

IUPAC2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-4-19(3)14(20)9(2)17-8-11-6-5-10(7-12(11)15)13(16)18-21/h5-7,9,17,21H,4,8H2,1-3H3,(H2,16,18)
InChIKeyKYRLWAMDNQKLEV-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.39
Rot. Bonds6

About 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide

2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide (PubChem CID 103110690) 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-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
PubChem CID103110690
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-4-19(3)14(20)9(2)17-8-11-6-5-10(7-12(11)15)13(16)18-21/h5-7,9,17,21H,4,8H2,1-3H3,(H2,16,18)
InChIKeyKYRLWAMDNQKLEV-UHFFFAOYSA-N
XLogP1.39
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.39
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250
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
N-ethyl-N-methyl-2-[(2,3,4-trihydroxyphenyl)methylamino]propanamide
CID 107731050
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide (CID 103110690) is 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is KYRLWAMDNQKLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-4-19(3)14(20)9(2)17-8-11-6-5-10(7-12(11)15)13(16)18-21/h5-7,9,17,21H,4,8H2,1-3H3,(H2,16,18).
What are the key properties of 2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide?
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 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-ethyl-N-methylpropanamide is sourced from PubChem (CID 103110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).