N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide

C18H31N5O3 — CID 111300911

IUPACN-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H31N5O3/c1-19-18(20-8-2-5-16(24)21-14-6-7-14)23-11-9-22(10-12-23)17(25)15-4-3-13-26-15/h14-15H,2-13H2,1H3,(H,19,20)(H,21,24)
InChIKeyOBYJXCZUNRSVRB-UHFFFAOYSA-N
MW365.48 g/mol
LogP-0.06
Rot. Bonds6

About N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide (PubChem CID 111300911) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
PubChem CID111300911
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC NameN-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H31N5O3/c1-19-18(20-8-2-5-16(24)21-14-6-7-14)23-11-9-22(10-12-23)17(25)15-4-3-13-26-15/h14-15H,2-13H2,1H3,(H,19,20)(H,21,24)
InChIKeyOBYJXCZUNRSVRB-UHFFFAOYSA-N
XLogP-0.06
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300876
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301957
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide (CID 111300911) is N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide?
The InChIKey is OBYJXCZUNRSVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-19-18(20-8-2-5-16(24)21-14-6-7-14)23-11-9-22(10-12-23)17(25)15-4-3-13-26-15/h14-15H,2-13H2,1H3,(H,19,20)(H,21,24).
What are the key properties of N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide has a molecular weight of 365.48 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide is sourced from PubChem (CID 111300911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).