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

C14H22N4O2 — CID 77030886

IUPAC2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-3-7-16-14(19)10(2)17-9-11-5-4-6-12(8-11)13(15)18-20/h4-6,8,10,17,20H,3,7,9H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyRUAXVPRTHFLNLH-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.79
Rot. Bonds7

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

2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide (PubChem CID 77030886) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
PubChem CID77030886
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-3-7-16-14(19)10(2)17-9-11-5-4-6-12(8-11)13(15)18-20/h4-6,8,10,17,20H,3,7,9H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyRUAXVPRTHFLNLH-UHFFFAOYSA-N
XLogP0.79
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.79
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'}

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Related Compounds

3-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 61476831
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
ethyl 2-[(3-carbamoylphenyl)methylamino]propanoate
CID 61498569
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 103262891
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 81352927
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
2-[(3-fluorophenyl)methylamino]-N-pentylpropanamide
CID 43123289
N-propyl-2-(quinolin-6-ylmethylamino)propanamide
CID 60659073

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide?
The IUPAC name of 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide (CID 77030886) is 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide?
The canonical SMILES for 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide is CCCNC(=O)C(C)NCc1cccc(C(N)=NO)c1.
What is the InChIKey of 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide?
The InChIKey is RUAXVPRTHFLNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-7-16-14(19)10(2)17-9-11-5-4-6-12(8-11)13(15)18-20/h4-6,8,10,17,20H,3,7,9H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide?
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide has a molecular weight of 278.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide is sourced from PubChem (CID 77030886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).