N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C9H19N5O3 — CID 83112952

IUPACN-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCNC(N)=O)C(N)=NO
InChIInChI=1S/C9H19N5O3/c1-5(2)6(7(10)14-17)8(15)12-3-4-13-9(11)16/h5-6,17H,3-4H2,1-2H3,(H2,10,14)(H,12,15)(H3,11,13,16)
InChIKeyIQAOQRNSMATEHA-UHFFFAOYSA-N
MW245.28 g/mol
LogP-1.21
Rot. Bonds6

About N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 83112952) has the molecular formula C9H19N5O3 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID83112952
Molecular FormulaC9H19N5O3
Molecular Weight245.28 g/mol
Exact Mass245.15
IUPAC NameN-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCNC(N)=O)C(N)=NO
InChIInChI=1S/C9H19N5O3/c1-5(2)6(7(10)14-17)8(15)12-3-4-13-9(11)16/h5-6,17H,3-4H2,1-2H3,(H2,10,14)(H,12,15)(H3,11,13,16)
InChIKeyIQAOQRNSMATEHA-UHFFFAOYSA-N
XLogP-1.21
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
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 N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide 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-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76924898
2-(N'-hydroxycarbamimidoyl)-N-[3-(methanesulfonamido)propyl]-3-methylbutanamide
CID 106341703
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
CID 76925756
N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
CID 63831085
N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77055856
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988662
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 55259705

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 83112952) is N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NCCNC(N)=O)C(N)=NO.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is IQAOQRNSMATEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O3/c1-5(2)6(7(10)14-17)8(15)12-3-4-13-9(11)16/h5-6,17H,3-4H2,1-2H3,(H2,10,14)(H,12,15)(H3,11,13,16).
What are the key properties of N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 245.28 g/mol, XLogP of -1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 83112952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).