N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide

C20H23N5O4 — CID 88789882

IUPACN-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide
SMILESCOc1ccc(/N=C(\NC#N)N2CCCN(C(=O)c3ccco3)CC2)cc1OC
InChIInChI=1S/C20H23N5O4/c1-27-16-7-6-15(13-18(16)28-2)23-20(22-14-21)25-9-4-8-24(10-11-25)19(26)17-5-3-12-29-17/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,22,23)
InChIKeyGZGDPRSRPLEQJB-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.20
Rot. Bonds4

About N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide

N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide (PubChem CID 88789882) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide
PubChem CID88789882
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide
SMILESCOc1ccc(/N=C(\NC#N)N2CCCN(C(=O)c3ccco3)CC2)cc1OC
InChIInChI=1S/C20H23N5O4/c1-27-16-7-6-15(13-18(16)28-2)23-20(22-14-21)25-9-4-8-24(10-11-25)19(26)17-5-3-12-29-17/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,22,23)
InChIKeyGZGDPRSRPLEQJB-UHFFFAOYSA-N
XLogP2.20
TPSA103.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 151289623
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515
furan-2-yl-[4-(2-methoxy-4,6-dimethylbenzoyl)piperazin-1-yl]methanone
CID 110764965
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110801888
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 110397663
(4-cyano-2-methoxyphenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 43032473
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 12694330
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide?
The IUPAC name of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide (CID 88789882) is N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide is COc1ccc(/N=C(\NC#N)N2CCCN(C(=O)c3ccco3)CC2)cc1OC.
What is the InChIKey of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide?
The InChIKey is GZGDPRSRPLEQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-27-16-7-6-15(13-18(16)28-2)23-20(22-14-21)25-9-4-8-24(10-11-25)19(26)17-5-3-12-29-17/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,22,23).
What are the key properties of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide?
N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide has a molecular weight of 397.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 88789882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).