1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

C24H39N5O2 — CID 111577975

IUPAC1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C24H39N5O2/c1-2-26-24(27-13-5-6-14-29-15-11-20(12-16-29)23(25)30)28-17-21-7-3-4-8-22(21)31-18-19-9-10-19/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyKNWPFZHGKTXDLK-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.51
Rot. Bonds12

About 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111577975) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111577975
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C24H39N5O2/c1-2-26-24(27-13-5-6-14-29-15-11-20(12-16-29)23(25)30)28-17-21-7-3-4-8-22(21)31-18-19-9-10-19/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyKNWPFZHGKTXDLK-UHFFFAOYSA-N
XLogP2.51
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.51
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

1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111577506
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111577032
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827221
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111577072
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111577975) is 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\Cc1ccccc1OCC1CC1)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is KNWPFZHGKTXDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-2-26-24(27-13-5-6-14-29-15-11-20(12-16-29)23(25)30)28-17-21-7-3-4-8-22(21)31-18-19-9-10-19/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3,(H2,25,30)(H2,26,27,28).
What are the key properties of 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.51, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111577975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).