1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine

C25H32N6O3 — CID 168813843

IUPAC1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
SMILESCOc1cccc(OC)c1C(=O)N1CCC(CCCCC/N=C(\NC#N)Nc2ccncc2)C1
InChIInChI=1S/C25H32N6O3/c1-33-21-8-6-9-22(34-2)23(21)24(32)31-16-12-19(17-31)7-4-3-5-13-28-25(29-18-26)30-20-10-14-27-15-11-20/h6,8-11,14-15,19H,3-5,7,12-13,16-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyCBJVOIHWJZORTM-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.66
Rot. Bonds10

About 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine

1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine (PubChem CID 168813843) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
PubChem CID168813843
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
SMILESCOc1cccc(OC)c1C(=O)N1CCC(CCCCC/N=C(\NC#N)Nc2ccncc2)C1
InChIInChI=1S/C25H32N6O3/c1-33-21-8-6-9-22(34-2)23(21)24(32)31-16-12-19(17-31)7-4-3-5-13-28-25(29-18-26)30-20-10-14-27-15-11-20/h6,8-11,14-15,19H,3-5,7,12-13,16-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyCBJVOIHWJZORTM-UHFFFAOYSA-N
XLogP3.66
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine
CID 168813732
1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine
CID 168813849
[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 168813920
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine
CID 134227263
1-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-4-ylurea;1-[4-[1-(furan-2-carbonyl)piperidin-4-yl]butyl]-3-pyridin-4-ylurea;1-pyridin-4-yl-3-[4-[1-(thiophene-2-carbonyl)piperidin-4-yl]butyl]urea
CID 134227204
N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 89051917
1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
CID 89252006
1-cyano-2-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-3-pyridin-4-ylguanidine
CID 89051753
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108549752
1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
CID 164617845
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine (CID 168813843) is 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine is COc1cccc(OC)c1C(=O)N1CCC(CCCCC/N=C(\NC#N)Nc2ccncc2)C1.
What is the InChIKey of 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine?
The InChIKey is CBJVOIHWJZORTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-33-21-8-6-9-22(34-2)23(21)24(32)31-16-12-19(17-31)7-4-3-5-13-28-25(29-18-26)30-20-10-14-27-15-11-20/h6,8-11,14-15,19H,3-5,7,12-13,16-17H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine has a molecular weight of 464.57 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 168813843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).