2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C22H29BrN6O2 — CID 59969722

IUPAC2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\CCc1ccc(Br)cc1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H29BrN6O2/c23-18-8-6-17(7-9-18)10-11-25-22(26-16-24)27-19-5-1-2-14-29(21(19)31)15-20(30)28-12-3-4-13-28/h6-9,19H,1-5,10-15H2,(H2,25,26,27)/t19-/m0/s1
InChIKeyDLCSMZXFAQZQMI-IBGZPJMESA-N
MW489.42 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 59969722) has the molecular formula C22H29BrN6O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID59969722
Molecular FormulaC22H29BrN6O2
Molecular Weight489.42 g/mol
Exact Mass488.15
IUPAC Name2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\CCc1ccc(Br)cc1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H29BrN6O2/c23-18-8-6-17(7-9-18)10-11-25-22(26-16-24)27-19-5-1-2-14-29(21(19)31)15-20(30)28-12-3-4-13-28/h6-9,19H,1-5,10-15H2,(H2,25,26,27)/t19-/m0/s1
InChIKeyDLCSMZXFAQZQMI-IBGZPJMESA-N
XLogP2.01
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690490
1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690755
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690863
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969785
3-[[(cyanoamino)-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]amino]-N-[1-[2-(1-methoxyethenyl)phenyl]prop-1-en-2-yl]propanamide
CID 72610079
4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
CID 20581126
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
CID 20691320
(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049432
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 59969722) is 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is N#CN/C(=N\CCc1ccc(Br)cc1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is DLCSMZXFAQZQMI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29BrN6O2/c23-18-8-6-17(7-9-18)10-11-25-22(26-16-24)27-19-5-1-2-14-29(21(19)31)15-20(30)28-12-3-4-13-28/h6-9,19H,1-5,10-15H2,(H2,25,26,27)/t19-/m0/s1.
What are the key properties of 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 489.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 59969722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).