N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C23H37N5O2 — CID 111386668

IUPACN-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C23H37N5O2/c1-18-9-13-28(14-10-18)12-5-11-25-23(24-2)26-17-19-6-3-7-20(16-19)27-22(29)21-8-4-15-30-21/h3,6-7,16,18,21H,4-5,8-15,17H2,1-2H3,(H,27,29)(H2,24,25,26)
InChIKeyZHQPHFQFOKXYMH-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.59
Rot. Bonds8

About N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111386668) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111386668
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC NameN-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C23H37N5O2/c1-18-9-13-28(14-10-18)12-5-11-25-23(24-2)26-17-19-6-3-7-20(16-19)27-22(29)21-8-4-15-30-21/h3,6-7,16,18,21H,4-5,8-15,17H2,1-2H3,(H,27,29)(H2,24,25,26)
InChIKeyZHQPHFQFOKXYMH-UHFFFAOYSA-N
XLogP2.59
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.59
H-Bond Donors ≤ 53
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-[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111415174
N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111341154
N-[3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111393502
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111372537
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111181859
N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111646675
N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111700501
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111386668) is N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is ZHQPHFQFOKXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-18-9-13-28(14-10-18)12-5-11-25-23(24-2)26-17-19-6-3-7-20(16-19)27-22(29)21-8-4-15-30-21/h3,6-7,16,18,21H,4-5,8-15,17H2,1-2H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111386668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).